Summary

IMPPAT Phytochemical identifier: IMPHY009361

Phytochemical name: Benzenepropanenitrile

Synonymous chemical names:
3-phenylpropionitrile, benzene propanenitrile, benzenepropanenitrile

External chemical identifiers:
CID:12581, ChEBI:85426, ZINC:ZINC000001747831, FDASRS:H2Y1JYN13Q, SureChEMBL:SCHEMBL181108, MolPort-003-927-093

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Chemical structure information

SMILES:
N#CCCc1ccccc1

InChI:
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

InChIKey:
ACRWYXSKEHUQDB-UHFFFAOYSA-N

DeepSMILES:
N#CCCcccccc6

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

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

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.605

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Chemical structure download