Summary

IMPPAT Phytochemical identifier: IMPHY001792

Phytochemical name: 2-Phenylpropanenitrile

Synonymous chemical names:
2-phenylpropionitrile

External chemical identifiers:
CID:15761, SureChEMBL:SCHEMBL156029, MolPort-000-157-400

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Chemical structure information

SMILES:
CC(c1ccccc1)C#N

InChI:
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3

InChIKey:
NVAOLENBKNECGF-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))))))C#N

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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: -0.372

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Chemical structure download