ISDA: 29LS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WNS

IUPAC Name: N-(2-chloropyridin-3-yl)butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 Cl N2 O

Molecular weight: 198.649

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(2-chloropyridin-3-yl)butanamide
OpenEye OEToolkits	2.0.7	~{N}-(2-chloranylpyridin-3-yl)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(NC(CCC)=O)c(n1)Cl
InChI	InChI	1.03	InChI=1S/C9H11ClN2O/c1-2-4-8(13)12-7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3,(H,12,13)
InChIKey	InChI	1.03	UYVCKWSCSBBXER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC(=O)Nc1cccnc1Cl
SMILES	CACTVS	3.385	CCCC(=O)Nc1cccnc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC(=O)Nc1cccnc1Cl
SMILES	OpenEye OEToolkits	2.0.7	CCCC(=O)Nc1cccnc1Cl

Chemical Database Mapping

Database	Reference ID
PubChem	836741