ISDA: 9SX8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRE

IUPAC Name: 1-bromo-2,4-dinitrobenzene

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H3 Br N2 O4

Molecular weight: 247.003

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-bromanyl-2,4-dinitro-benzene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey	InChI	1.06	PBOPJYORIDJAFE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Br