Summary

IMPPAT Phytochemical identifier: IMPHY016595

Phytochemical name: Cyclohexyl isocyanate

Synonymous chemical names:
cyclohexyl isocyanate

External chemical identifiers:
CID:18502, ChEMBL:CHEMBL26886, ChEBI:136604, ZINC:ZINC000001562082, FDASRS:T699595BLW, SureChEMBL:SCHEMBL8620, MolPort-001-732-517

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Chemical structure information

SMILES:
O=C=NC1CCCCC1

InChI:
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

InChIKey:
KQWGXHWJMSMDJJ-UHFFFAOYSA-N

DeepSMILES:
O=C=NCCCCCC6

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: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Isocyanates

NP-Likeness score: 0.326

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Chemical structure download