2-methyl-2-(pyridin-2-yl)propanenitrile

• ChemBase ID: 61526
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1cnc(cc1)C(C#N)(C)C
• Canonical SMILES: N#CC(c1ccccn1)(C)C
• InChI: InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3-6H,1-2H3
• InChIKey: SYILGDLWTPODQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyridin-2-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(pyridin-2-yl)propanenitrile
• Synonyms: 2-Methyl-2-pyridin-2-ylpropanenitrile

Database IDs

• CAS Number: 81039-18-1
• MDL Number: MFCD09753941
• PubChem SID: 162027267
• PubChem CID: 12904677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9234079
• LogD (pH = 7.4): 1.9359589
• Log P: 1.9361215
• Molar Refractivity: 42.8915 cm^3
• Polarizability: 16.63526 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false