2-(2,5-dimethoxyphenyl)pyridine-4-carbonitrile

• ChemBase ID: 397236
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(c2nccc(C#N)c2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nccc(c1)C#N)OC
• InChI: InChI=1S/C14H12N2O2/c1-17-11-3-4-14(18-2)12(8-11)13-7-10(9-15)5-6-16-13/h3-8H,1-2H3
• InChIKey: SXZPJEFXNHIBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)pyridine-4-carbonitrile
• Synonyms: 2-(2,5-dimethoxyphenyl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3294024
• LogD (pH = 7.4): 2.3294027
• Log P: 2.3294027
• Molar Refractivity: 67.3133 cm^3
• Polarizability: 27.259981 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -2.83
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3