Summary

IMPPAT Phytochemical identifier: IMPHY015327

Phytochemical name: 3-Cyanobenzaldehyde

Synonymous chemical names:
3-cyanobenzaldehyde

External chemical identifiers:
CID:90670, ChEMBL:CHEMBL4561930, ZINC:ZINC000000165270, SureChEMBL:SCHEMBL67236, MolPort-000-146-339

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Chemical structure information

SMILES:
O=Cc1cccc(c1)C#N

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

InChIKey:
HGZJJKZPPMFIBU-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)C#N

Functional groups:
cC#N, cC=O

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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: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP-Likeness score: -1.19

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Chemical structure download