7-methyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 242928
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: c12nc[nH]c1c(cc(C#N)c2)C
• Canonical SMILES: N#Cc1cc(C)c2c(c1)nc[nH]2
• InChI: InChI=1S/C9H7N3/c1-6-2-7(4-10)3-8-9(6)12-5-11-8/h2-3,5H,1H3,(H,11,12)
• InChIKey: GDCVXDBPFAXZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 7-methyl-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 7-methyl-1H-1,3-benzodiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD18807910
• PubChem SID: 164298838
• PubChem CID: 45120549

CALCULATED PROPERTIES

• Acid pKa: 12.312979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2272525
• LogD (pH = 7.4): 1.6188426
• Log P: 1.6290215
• Molar Refractivity: 45.7313 cm^3
• Polarizability: 18.260803 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%