3-(2-methyl-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 33822
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(c(ncc1)C)CCC#N
• Canonical SMILES: Cc1nccn1CCC#N
• InChI: InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
• InChIKey: SESYNEDUKZDRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)propanenitrile
• Synonyms: 1-Cyanoethyl-2-Methylimidazole; 3-(2-Methyl-1H-imidazol-1-yl)propanenitrile

Database IDs

• CAS Number: 23996-55-6
• MDL Number: MFCD00047049
• PubChem SID: 160997129
• PubChem CID: 90328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0374968
• LogD (pH = 7.4): -0.26769567
• Log P: -0.025538499
• Molar Refractivity: 38.1135 cm^3
• Polarizability: 14.275639 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%