4-ethoxy-3-methylpyridine-2-carbonitrile

• ChemBase ID: 807200
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(c(c(cc1)OCC)C)C#N
• Canonical SMILES: CCOc1ccnc(c1C)C#N
• InChI: InChI=1S/C9H10N2O/c1-3-12-9-4-5-11-8(6-10)7(9)2/h4-5H,3H2,1-2H3
• InChIKey: NTPCSZQTAPALDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-ethoxy-3-methylpyridine-2-carbonitrile
• Synonyms: 4-ETHOXY-3-METHYL-PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7088506
• LogD (pH = 7.4): 1.7100625
• Log P: 1.710078
• Molar Refractivity: 45.5037 cm^3
• Polarizability: 17.390419 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%