ISDA: 22BD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E3Q

IUPAC Name: 4-chloranyl-~{N}-(6-chloranylpyridin-3-yl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccnc1)c1ccccc1

InChI: InChI=1S/C12H10N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-9H,(H,14,15)

InChI Key: BBTGWRLIETYEJO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 Cl2 N2 O

Molecular weight: 267.111

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-chloranyl-~{N}-(6-chloranylpyridin-3-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H8Cl2N2O/c13-9-3-1-8(2-4-9)12(17)16-10-5-6-11(14)15-7-10/h1-7H,(H,16,17)
InChIKey	InChI	1.06	FOYOGIUAMYSVIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
SMILES	CACTVS	3.385	Clc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)Nc2ccc(nc2)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)Nc2ccc(nc2)Cl)Cl

Chemical Database Mapping