ISDA: 7INH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COR

IUPAC Name: 6-bromo-2-methyl-4H-3,1-benzoxazin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ocnc2ccccc12

InChI: InChI=1S/C8H5NO2/c10-8-6-3-1-2-4-7(6)9-5-11-8/h1-5H

InChI Key: SFDGJDBLYNJMFI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H6 Br N O2

Molecular weight: 240.053

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-bromo-2-methyl-4H-3,1-benzoxazin-4-one
OpenEye OEToolkits	3.1.0.0	6-bromanyl-2-methyl-3,1-benzoxazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc2N=C(C)OC(=O)c2c1
InChI	InChI	1.06	InChI=1S/C9H6BrNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3
InChIKey	InChI	1.06	JCRULBKTDUOWMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=Nc2ccc(Br)cc2C(=O)O1
SMILES	CACTVS	3.385	CC1=Nc2ccc(Br)cc2C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=Nc2ccc(cc2C(=O)O1)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=Nc2ccc(cc2C(=O)O1)Br

Chemical Database Mapping

Database	Reference ID
PubChem	2797142
SureChEMBL	3541523