Showing metabocard for 4-cyanobenzaldehyde (MMDBc0054268)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:38 UTC
Update Date2022-09-01 02:28:10 UTC
Metabolite IDMMDBc0054268
Metabolite Identification
Common Name4-cyanobenzaldehyde
Description4-formylbenzonitrile belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-formylbenzonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fe2a9b7a0a0>


  Mrv1572004191602342D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2a9b7a0a0>

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3D SDF for #<Metabolite:0x00007fe2a9b7a0a0>

  Mrv1572004191602342D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054268

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H

> <INCHI_KEY>
WZWIQYMTQZCSKI-UHFFFAOYSA-N

> <FORMULA>
C8H5NO

> <MOLECULAR_WEIGHT>
131.134

> <EXACT_MASS>
131.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.040380917970094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formylbenzonitrile

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.5418443490000002

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.117936961187892

> <JCHEM_POLAR_SURFACE_AREA>
40.86

> <JCHEM_REFRACTIVITY>
38.363600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonitrile, 4-formyl-

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fe2a9b7a0a0>
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PDB for #<Metabolite:0x00007fe2a9b7a0a0>
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fe2a9b7a0a0>
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SMILES for #<Metabolite:0x00007fe2a9b7a0a0>
O=CC1=CC=C(C=C1)C#N
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INCHI for #<Metabolite:0x00007fe2a9b7a0a0>
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
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Synonyms
ValueSource
4-CyanobenzaldehydeMeSH
Molecular FormulaC8H5NO
Average Mass131.134
Monoisotopic Mass131.037113785
IUPAC Name4-formylbenzonitrile
Traditional Namebenzonitrile, 4-formyl-
CAS Registry NumberNot Available
SMILES
O=CC1=CC=C(C=C1)C#N
InChI Identifier
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChI KeyWZWIQYMTQZCSKI-UHFFFAOYSA-N