ISDA: 24PT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E64

IUPAC Name: 1-(2-bromophenyl)-3-(4-nitro-2-oxidanyl-phenyl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChI Key: GWEHVDNNLFDJLR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 Br N3 O4

Molecular weight: 352.140

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(2-bromophenyl)-3-(4-nitro-2-oxidanyl-phenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
InChIKey	InChI	1.06	MQBZVUNNWUIPMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(ccc1NC(=O)Nc2ccccc2Br)[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1cc(ccc1NC(=O)Nc2ccccc2Br)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)NC(=O)Nc2ccc(cc2O)[N+](=O)[O-])Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)NC(=O)Nc2ccc(cc2O)[N+](=O)[O-])Br