2-(6-chloropyridin-2-yl)-2-methylpropanenitrile

• ChemBase ID: 801384
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: C(#N)C(C)(C)c1nc(ccc1)Cl
• Canonical SMILES: N#CC(c1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C9H9ClN2/c1-9(2,6-11)7-4-3-5-8(10)12-7/h3-5H,1-2H3
• InChIKey: JENBYRMEJUIFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)-2-methylpropanenitrile
• Synonyms: 2-(6-CHLOROPYRIDIN-2-YL)-2-METHYLPROPANENITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.760342
• LogD (pH = 7.4): 2.7603433
• Log P: 2.7603433
• Molar Refractivity: 48.7576 cm^3
• Polarizability: 18.568624 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%