2-(2,6-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 339141
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(c2c(C#N)cccn2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ncccc1C#N)OC
• InChI: InChI=1S/C14H12N2O2/c1-17-11-6-3-7-12(18-2)13(11)14-10(9-15)5-4-8-16-14/h3-8H,1-2H3
• InChIKey: SHYPKUHGPFHIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2,6-dimethoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-(2,6-dimethoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.329402
• LogD (pH = 7.4): 2.3294027
• Log P: 2.3294027
• Molar Refractivity: 67.3133 cm^3
• Polarizability: 27.268492 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.36
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3