2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 558984
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(c(c(cc(n1)C)C)C#N)c1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1c(C)cc(nc1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H12N2O2/c1-9-5-10(2)17-15(12(9)7-16)11-3-4-13-14(6-11)19-8-18-13/h3-6H,8H2,1-2H3
• InChIKey: MEBGDQCADILEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9119225
• LogD (pH = 7.4): 2.9127595
• Log P: 2.9127703
• Molar Refractivity: 69.7865 cm^3
• Polarizability: 28.209595 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -3.99
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1