1-(BENZYL)-1,2,3,6-TETRAHYDROISONICOTINONITRILE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NR3DJJ5AR2
EPA CompTox DTXSID10199277

Structure

InChI Key WXEFCWCPTMOIAH-UHFFFAOYSA-N
Smiles N#CC1=CCN(Cc2ccccc2)CC1
InChI
InChI=1S/C13H14N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-6H,7-9,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2
Molecular Weight 198.12
AlogP 2.34
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 27.03
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 51281-64-2
NORMAN SUSDAT
FDA SRS NR3DJJ5AR2
PubChem 97563
ChemSpider 88057.0
CONTENTS