Summary

IMPPAT Phytochemical identifier: IMPHY006373

Phytochemical name: 2-Benzoxazolinone

Synonymous chemical names:
2(3)-benzoxazolinone, 2-benzoxazolinone, benzoxazolin-2-one, benzoxazoline-2-one, benzoxazolinone, benzoxazolinones, benzoxazolone

External chemical identifiers:
CID:6043, ChEMBL:CHEMBL280323, ChEBI:145233, ZINC:ZINC000008801890, FDASRS:3X996Q809V, SureChEMBL:SCHEMBL19555, MolPort-006-110-139

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Chemical structure information

SMILES:
O=c1oc2c([nH]1)cccc2

InChI:
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChIKey:
ASSKVPFEZFQQNQ-UHFFFAOYSA-N

DeepSMILES:
O=cocc[nH]5)cccc6

Functional groups:
c=O, c[nH]c, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2o1

Scaffold Graph/Node level:
OC1NC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazoles

ClassyFire Subclass: Benzoxazolones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.471

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Chemical structure download