6-(3-ethoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 489169
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(c2cc(OCC)ccc2)ccc(C#N)c1
• Canonical SMILES: CCOc1cccc(c1)c1ccc(cn1)C#N
• InChI: InChI=1S/C14H12N2O/c1-2-17-13-5-3-4-12(8-13)14-7-6-11(9-15)10-16-14/h3-8,10H,2H2,1H3
• InChIKey: HUCZREVPPLGEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-ethoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(3-ethoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 6-(3-ethoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8438768
• LogD (pH = 7.4): 2.8438818
• Log P: 2.8438818
• Molar Refractivity: 65.5987 cm^3
• Polarizability: 26.615322 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.31
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3