2-(2-ethylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 571412
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1(c2c(CC)cccc2)c(C#N)cccn1
• Canonical SMILES: CCc1ccccc1c1ncccc1C#N
• InChI: InChI=1S/C14H12N2/c1-2-11-6-3-4-8-13(11)14-12(10-15)7-5-9-16-14/h3-9H,2H2,1H3
• InChIKey: MVAZPTHFGYNNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2-ethylphenyl)pyridine-3-carbonitrile
• Synonyms: 2-(2-ethylphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6027248
• LogD (pH = 7.4): 3.6027353
• Log P: 3.6027353
• Molar Refractivity: 64.0291 cm^3
• Polarizability: 25.920214 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -3.73
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2