1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 798326
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c12n(c(nc1cc(cc2)C#N)C)CC
• Canonical SMILES: N#Cc1ccc2c(c1)nc(n2CC)C
• InChI: InChI=1S/C11H11N3/c1-3-14-8(2)13-10-6-9(7-12)4-5-11(10)14/h4-6H,3H2,1-2H3
• InChIKey: CRSLXELXHYBDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 1-ethyl-2-methyl-1,3-benzodiazole-5-carbonitrile
• Synonyms: 1-ethyl-2-methyl-5-cyanobenzimidazole

Database IDs

• CAS Number: 62306-08-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4753779
• LogD (pH = 7.4): 1.8122876
• Log P: 1.8191489
• Molar Refractivity: 54.7761 cm^3
• Polarizability: 21.868176 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%