6-(2-methyl-1H-imidazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 266903
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(c(ncc1)C)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)n1ccnc1C
• InChI: InChI=1S/C10H8N4/c1-8-12-4-5-14(8)10-3-2-9(6-11)7-13-10/h2-5,7H,1H3
• InChIKey: GDFVBYZMAKPAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methyl-1H-imidazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2-methylimidazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(2-methyl-1H-imidazol-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09940807
• PubChem SID: 164322813
• PubChem CID: 24701707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30061162
• LogD (pH = 7.4): 0.638766
• Log P: 0.7454
• Molar Refractivity: 62.3253 cm^3
• Polarizability: 19.442362 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%