ISDA: 6N69

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KDV

IUPAC Name: quinoline-3-carbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncccc2c1

InChI: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

InChI Key: SMWDFEZZVXVKRB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H6 N2

Molecular weight: 154.168

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	quinoline-3-carbonitrile
OpenEye OEToolkits	2.0.6	quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c2cnc1ccccc1c2)#N
InChI	InChI	1.03	InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
InChIKey	InChI	1.03	QZZYYBQGTSGDPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1cnc2ccccc2c1
SMILES	CACTVS	3.385	N#Cc1cnc2ccccc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)C#N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)C#N

Chemical Database Mapping