2-(6-methoxypyridin-2-yl)-2-methylpropanenitrile

• ChemBase ID: 801414
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(#N)C(C)(C)c1nc(ccc1)OC
• Canonical SMILES: N#CC(c1cccc(n1)OC)(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2,7-11)8-5-4-6-9(12-8)13-3/h4-6H,1-3H3
• InChIKey: AQNYYGFOZLZLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-2-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(6-methoxypyridin-2-yl)-2-methylpropanenitrile
• Synonyms: 2-(6-METHOXYPYRIDIN-2-YL)-2-METHYLPROPANENITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3728175
• LogD (pH = 7.4): 2.3729067
• Log P: 2.3729076
• Molar Refractivity: 49.6682 cm^3
• Polarizability: 19.154125 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%