2-methyl-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 274945
• Molecular Formular: C6H4N4
• Molecular Mass: 132.12276
• Monoisotopic Mass: 132.04359615
• SMILES: c1(c([nH]c(n1)C)C#N)C#N
• Canonical SMILES: N#Cc1[nH]c(nc1C#N)C
• InChI: InChI=1S/C6H4N4/c1-4-9-5(2-7)6(3-8)10-4/h1H3,(H,9,10)
• InChIKey: ZEAVNOQDMHVDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-methyl-1H-imidazole-4,5-dicarbonitrile
• Synonyms: 2-methyl-1H-imidazole-4,5-dicarbonitrile

Database IDs

• MDL Number: MFCD05975058
• PubChem SID: 164330855
• PubChem CID: 3847698

CALCULATED PROPERTIES

• Acid pKa: 8.724164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.004343458
• LogD (pH = 7.4): -0.021715373
• Log P: -0.0041156504
• Molar Refractivity: 34.4022 cm^3
• Polarizability: 12.621021 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%