2-(2-chloro-6-methylphenyl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 719090
• Molecular Formular: C15H10ClN3
• Molecular Mass: 267.713
• Monoisotopic Mass: 267.05632502
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1c(Cl)cccc1C
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1c(C)cccc1Cl
• InChI: InChI=1S/C15H10ClN3/c1-9-3-2-4-11(16)14(9)15-18-12-6-5-10(8-17)7-13(12)19-15/h2-7H,1H3,(H,18,19)
• InChIKey: VWLNEZAIMBDTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methylphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(2-chloro-6-methylphenyl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2-chloro-6-methylphenyl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.930945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.227186
• LogD (pH = 7.4): 4.2573237
• Log P: 4.2578363
• Molar Refractivity: 85.6377 cm^3
• Polarizability: 30.411383 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.79
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1