ISDA: 7HZJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQZ

IUPAC Name: 6-propanoyl-2H-1,4-benzoxazin-3(4H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1COc2ccccc2N1

InChI: InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

InChI Key: QRCGFTXRXYMJOS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 N O3

Molecular weight: 205.210

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-propanoyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	3.1.0.0	6-propanoyl-4~{H}-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)c1ccc2OCC(=O)Nc2c1
InChI	InChI	1.06	InChI=1S/C11H11NO3/c1-2-9(13)7-3-4-10-8(5-7)12-11(14)6-15-10/h3-5H,2,6H2,1H3,(H,12,14)
InChIKey	InChI	1.06	SGXMEUBMGXFRJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)c1ccc2OCC(=O)Nc2c1
SMILES	CACTVS	3.385	CCC(=O)c1ccc2OCC(=O)Nc2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)c1ccc2c(c1)NC(=O)CO2
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)c1ccc2c(c1)NC(=O)CO2

Chemical Database Mapping

Database	Reference ID
PubChem	20228724
SureChEMBL	10652999