1-methyl-1H-imidazole-5-carbonitrile

• ChemBase ID: 75968
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1(c(cnc1)C#N)C
• Canonical SMILES: Cn1cncc1C#N
• InChI: InChI=1S/C5H5N3/c1-8-4-7-3-5(8)2-6/h3-4H,1H3
• InChIKey: VRBIIAGKRWHJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carbonitrile
• IUPAC Traditional name: 3-methylimidazole-4-carbonitrile
• Synonyms: 1-methyl-1H-imidazole-5-carbonitrile; 1-Methyl-1H-imidazole-5-carbonitrile 97%

Database IDs

• CAS Number: 66121-66-2
• MDL Number: MFCD06200859
• PubChem SID: 162040886
• PubChem CID: 2795425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17310905
• LogD (pH = 7.4): -0.14581846
• Log P: -0.14545083
• Molar Refractivity: 29.5086 cm^3
• Polarizability: 10.752458 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C; 55-57.3°C
• Hydrophobicity(logP): -0.43

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 97%; 98%