ISDA: 8A1N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KUS

IUPAC Name: (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide

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: C10 H8 Cl N O2

Molecular weight: 209.629

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{Z})-~{N}-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H8ClNO2/c11-8-3-5-9(6-4-8)12-10(14)2-1-7-13/h1-7H,(H,12,14)/b2-1-
InChIKey	InChI	1.06	YTEPRIVNANIKQZ-UPHRSURJSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(NC(=O)\C=C/C=O)cc1
SMILES	CACTVS	3.385	Clc1ccc(NC(=O)C=CC=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)/C=C\C=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)C=CC=O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	168451656