4-methoxy-3-methylpyridine-2-carbonitrile

• ChemBase ID: 807198
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(c(c(cc1)OC)C)C#N
• Canonical SMILES: COc1ccnc(c1C)C#N
• InChI: InChI=1S/C8H8N2O/c1-6-7(5-9)10-4-3-8(6)11-2/h3-4H,1-2H3
• InChIKey: PBUYPSKEEQASED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-methoxy-3-methylpyridine-2-carbonitrile
• Synonyms: 4-METHOXY-3-METHYL-PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3519742
• LogD (pH = 7.4): 1.3532537
• Log P: 1.35327
• Molar Refractivity: 40.7551 cm^3
• Polarizability: 15.551877 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%