ISDA: 13XU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9T

IUPAC Name: 5-chloro-N-cyclopropylpyridine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)c1ccccn1

InChI: InChI=1S/C9H10N2O/c12-9(11-7-4-5-7)8-3-1-2-6-10-8/h1-3,6-7H,4-5H2,(H,11,12)

InChI Key: SJXFRBJTCADHHF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H9 Cl N2 O

Molecular weight: 196.634

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-chloro-N-cyclopropylpyridine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	5-chloranyl-~{N}-cyclopropyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cnc(cc1)C(=O)NC1CC1
InChI	InChI	1.06	InChI=1S/C9H9ClN2O/c10-6-1-4-8(11-5-6)9(13)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,13)
InChIKey	InChI	1.06	WXIRTURNONXVMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(nc1)C(=O)NC2CC2
SMILES	CACTVS	3.385	Clc1ccc(nc1)C(=O)NC2CC2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1Cl)C(=O)NC2CC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1Cl)C(=O)NC2CC2

Chemical Database Mapping

Database	Reference ID
PubChem	64458904
ZINC	ZINC000080111035