Summary

IMPPAT Phytochemical identifier: IMPHY010548

Phytochemical name: 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

Synonymous chemical names:
2-hydroxy-2h-14-benzoxazin-3(4h)-one, blepharigenin

External chemical identifiers:
CID:322636, ChEMBL:CHEMBL457386, ChEBI:63559, SureChEMBL:SCHEMBL912962, MolPort-028-750-271

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Chemical structure information

SMILES:
O=C1Nc2ccccc2OC1O

InChI:
InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)

InChIKey:
VMQBFYRBJKDACN-UHFFFAOYSA-N

DeepSMILES:
O=CNcccccc6OC%10O

Functional groups:
O=C1NccOC1O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COc2ccccc2N1

Scaffold Graph/Node level:
OC1COC2CCCCC2N1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazines

ClassyFire Subclass: Benzoxazinones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: 1.056

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Chemical structure download