6-(2-methoxypyridin-3-yl)pyridine-2-carbonitrile

• ChemBase ID: 710115
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(c2nc(C#N)ccc2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cccc(n1)C#N
• InChI: InChI=1S/C12H9N3O/c1-16-12-10(5-3-7-14-12)11-6-2-4-9(8-13)15-11/h2-7H,1H3
• InChIKey: KPVCLJCKDYHLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxypyridin-3-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(2-methoxypyridin-3-yl)pyridine-2-carbonitrile
• Synonyms: 2'-methoxy-2,3'-bipyridine-6-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2494307
• LogD (pH = 7.4): 2.249706
• Log P: 2.2497094
• Molar Refractivity: 58.6347 cm^3
• Polarizability: 23.857841 Å^3
• Polar Surface Area: 58.8 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: 2.11
• LOG S: -2.81
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2