2-(3-chloroquinoxalin-2-yl)propanedinitrile

• ChemBase ID: 254705
• Molecular Formular: C11H5ClN4
• Molecular Mass: 228.6372
• Monoisotopic Mass: 228.02027386
• SMILES: n1c(c(nc2c1cccc2)Cl)C(C#N)C#N
• Canonical SMILES: N#CC(c1nc2ccccc2nc1Cl)C#N
• InChI: InChI=1S/C11H5ClN4/c12-11-10(7(5-13)6-14)15-8-3-1-2-4-9(8)16-11/h1-4,7H
• InChIKey: HQAKIUSGLUOLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloroquinoxalin-2-yl)propanedinitrile
• IUPAC Traditional name: 2-(3-chloroquinoxalin-2-yl)propanedinitrile
• Synonyms: (3-chloroquinoxalin-2-yl)malononitrile

Database IDs

• MDL Number: MFCD03952862
• PubChem SID: 164310615
• PubChem CID: 4737337

CALCULATED PROPERTIES

• Acid pKa: 6.9286866
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9816034
• LogD (pH = 7.4): 1.4015076
• Log P: 1.9974755
• Molar Refractivity: 58.5024 cm^3
• Polarizability: 23.210064 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%