1-methyl-1H-imidazole-2-carbonitrile

• ChemBase ID: 63572
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1(C)ccnc1C#N
• Canonical SMILES: N#Cc1nccn1C
• InChI: InChI=1S/C5H5N3/c1-8-3-2-7-5(8)4-6/h2-3H,1H3
• InChIKey: VUHMRVLSRIYKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carbonitrile
• IUPAC Traditional name: 1-methylimidazole-2-carbonitrile
• Synonyms: 1-methyl-1H-imidazole-2-carbonitrile; 1-Methyl-2-cyanoimidazole

Database IDs

• CAS Number: 45515-45-5
• MDL Number: MFCD08236846
• PubChem SID: 162029311
• PubChem CID: 10953443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31208375
• LogD (pH = 7.4): 0.3120928
• Log P: 0.31209293
• Molar Refractivity: 29.1083 cm^3
• Polarizability: 10.757386 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.23

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%