2-(2-methyl-1H-imidazol-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 257084
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(c2nccc(C#N)c2)c(ncc1)C
• Canonical SMILES: N#Cc1ccnc(c1)n1ccnc1C
• InChI: InChI=1S/C10H8N4/c1-8-12-4-5-14(8)10-6-9(7-11)2-3-13-10/h2-6H,1H3
• InChIKey: CZUAYUIAZRJRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)isonicotinonitrile

Database IDs

• MDL Number: MFCD09937507
• PubChem SID: 164312994
• PubChem CID: 24698650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3005071
• LogD (pH = 7.4): 0.6388203
• Log P: 0.7454
• Molar Refractivity: 62.3253 cm^3
• Polarizability: 19.442575 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%