chlorobenzylidene malononitrile   Click here for help

GtoPdb Ligand ID: 4158

Synonyms: 2-chlorobenzylidene malononitrile | alonitrile | CS gas (lacrimator)
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 47.58
Molecular weight 188.01
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#CC(=Cc1ccccc1Cl)C#N
Isomeric SMILES N#CC(=Cc1ccccc1Cl)C#N
InChI InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChI Key JJNZXLAFIPKXIG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-chlorophenyl)methylidene]propanedinitrile
Synonyms Click here for help
2-chlorobenzylidene malononitrile | alonitrile | CS gas (lacrimator)
Database Links Click here for help
CAS Registry No. 2698-41-1 (source: SciFinder)
ChEMBL Ligand CHEMBL1256101
GtoPdb PubChem SID 178100978
PubChem CID 17604
Search Google for chemical match using the InChIKey JJNZXLAFIPKXIG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JJNZXLAFIPKXIG
Search UniChem for chemical match using the InChIKey JJNZXLAFIPKXIG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JJNZXLAFIPKXIG
Wikipedia CS_gas