ISDA: 4y2r

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49O

IUPAC Name: 2-(piperazin-1-yl)pyridine-3-carbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCNCC2)nc1

InChI: InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2

InChI Key: GZRKXKUVVPSREJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N4

Molecular weight: 188.229

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(piperazin-1-yl)pyridine-3-carbonitrile
OpenEye OEToolkits	1.9.2	2-piperazin-1-ylpyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(nccc1)N2CCNCC2
InChI	InChI	1.03	InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2
InChIKey	InChI	1.03	QSMNQUURWIAXAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1cccnc1N2CCNCC2
SMILES	CACTVS	3.385	N#Cc1cccnc1N2CCNCC2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(nc1)N2CCNCC2)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(nc1)N2CCNCC2)C#N

Chemical Database Mapping