Summary

IMPPAT Phytochemical identifier: IMPHY012078

Phytochemical name: Benzonitrile

Synonymous chemical names:
benzonitrile

External chemical identifiers:
CID:7505, ChEMBL:CHEMBL15819, ChEBI:27991, ZINC:ZINC000000899417, FDASRS:9V9APP5H5S, SureChEMBL:SCHEMBL6640, MolPort-000-872-079

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Chemical structure information

SMILES:
N#Cc1ccccc1

InChI:
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

InChIKey:
JFDZBHWFFUWGJE-UHFFFAOYSA-N

DeepSMILES:
N#Ccccccc6

Functional groups:
cC#N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzonitriles

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -1.615

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Chemical structure download