Summary

IMPPAT Phytochemical identifier: IMPHY006941

Phytochemical name: Phenylacetonitrile

Synonymous chemical names:
benzene acetonitrile (=benzyl cyanide), benzeneacetonitrile, benzyl cyanide, benzyl-cyanide, benzylcyanide, benzylnitrile, phenylacetonitrile, phenylacetonitrile (8)

External chemical identifiers:
CID:8794, ChEMBL:CHEMBL3560735, ChEBI:25979, ZINC:ZINC000001666748, FDASRS:23G40PRP93, SureChEMBL:SCHEMBL37831, MolPort-001-768-890

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Chemical structure information

SMILES:
N#CCc1ccccc1

InChI:
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey:
SUSQOBVLVYHIEX-UHFFFAOYSA-N

DeepSMILES:
N#CCcccccc6

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: Benzyl cyanides

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

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.965

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Chemical structure download