ISDA: 4PA8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2K6

IUPAC Name: (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile

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: C13 H15 N O2

Molecular weight: 217.264

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
OpenEye OEToolkits	1.7.6	(3R)-3-(4-methoxyphenyl)-5-oxidanylidene-hexanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)CC(c1ccc(OC)cc1)CC#N
InChI	InChI	1.03	InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1
InChIKey	InChI	1.03	UZVHUQSCXULJKG-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@H](CC#N)CC(C)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH](CC#N)CC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)CC(CC#N)c1ccc(cc1)OC

Chemical Database Mapping

Database	Reference ID
PubChem	137348056