Summary

IMPPAT Phytochemical identifier: IMPHY006006

Phytochemical name: Benzyl isocyanate

Synonymous chemical names:
benzyl isocyanate

External chemical identifiers:
CID:76639, ZINC:ZINC000001708235, FDASRS:8I2LI357GQ, SureChEMBL:SCHEMBL5966, MolPort-001-732-443

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Chemical structure information

SMILES:
O=C=NCc1ccccc1

InChI:
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey:
YDNLNVZZTACNJX-UHFFFAOYSA-N

DeepSMILES:
O=C=NCcccccc6

Functional groups:
CN=C=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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.101

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Chemical structure download