ISDA: 5C85

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4YO

IUPAC Name: 6-bromo-3,4-dihydroquinoxalin-2(1H)-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CNc2ccccc2N1

InChI: InChI=1S/C8H8N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-4,9H,5H2,(H,10,11)

InChI Key: HYTIPJFUWHYQON-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H7 Br N2 O

Molecular weight: 227.058

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-bromo-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	1.9.2	6-bromanyl-3,4-dihydro-1H-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2CNc1cc(Br)ccc1N2
InChI	InChI	1.03	InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)
InChIKey	InChI	1.03	AFHCUZXZHPMRQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1ccc2NC(=O)CNc2c1
SMILES	CACTVS	3.385	Brc1ccc2NC(=O)CNc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Br)NCC(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Br)NCC(=O)N2

Chemical Database Mapping