1-methyl-1H-imidazole-4-carbonitrile

• ChemBase ID: 77226
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1cn(cc1C#N)C
• Canonical SMILES: Cn1cc(nc1)C#N
• InChI: InChI=1S/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3
• InChIKey: LAKVILSENFFPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66121-69-5
• MDL Number: MFCD06411537
• PubChem SID: 162042099
• PubChem CID: 2795115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32038352
• LogD (pH = 7.4): 0.32039818
• Log P: 0.32039836
• Molar Refractivity: 29.2591 cm^3
• Polarizability: 10.754667 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%; 98%