6-chloro-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 89010
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: [nH]1c2cc(cc(c2nc1)C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)[nH]cn2
• InChI: InChI=1S/C8H7ClN2/c1-5-2-6(9)3-7-8(5)11-4-10-7/h2-4H,1H3,(H,10,11)
• InChIKey: XKWUSIGMAXJOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-chloro-4-methyl-1H-1,3-benzodiazole
• Synonyms: 6-Chloro-4-methyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD02181079
• PubChem SID: 162075896
• PubChem CID: 1512516

CALCULATED PROPERTIES

• Acid pKa: 12.398672
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8586556
• LogD (pH = 7.4): 2.3596346
• Log P: 2.37697
• Molar Refractivity: 44.8145 cm^3
• Polarizability: 18.273348 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true