Summary

IMPPAT Phytochemical identifier: IMPHY003107

Phytochemical name: 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one

Synonymous chemical names:
2,4-dihydroxy-1,4-benzoxazin-3-one, 24-dihydroxy-14-benzoxazin-3-one

External chemical identifiers:
CID:28495, ChEMBL:CHEMBL483002, ChEBI:63558, FDASRS:4J4378V66G, SureChEMBL:SCHEMBL914002, MolPort-028-750-132

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Chemical structure information

SMILES:
O=C1C(O)Oc2c(N1O)cccc2

InChI:
InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H

InChIKey:
COVOPZQGJGUPEY-UHFFFAOYSA-N

DeepSMILES:
O=CCO)OccN6O))cccc6

Functional groups:
O=C1C(O)OccN1O

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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, Shikimates and Phenylpropanoids

NP-Likeness score: 1.18

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Chemical structure download