2-(2-methyl-1H-imidazol-1-yl)acetonitrile

• ChemBase ID: 33821
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(c(ncc1)C)CC#N
• Canonical SMILES: Cc1nccn1CC#N
• InChI: InChI=1S/C6H7N3/c1-6-8-3-5-9(6)4-2-7/h3,5H,4H2,1H3
• InChIKey: NWZKSTUZKJCCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)acetonitrile
• Synonyms: (2-Methyl-1H-imidazol-1-yl)acetonitrile

Database IDs

• CAS Number: 82949-05-1
• MDL Number: MFCD09932057
• PubChem SID: 160997128
• PubChem CID: 19019631

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.2587556
• LogD (pH = 7.4): -0.46430075
• Log P: -0.26255125
• Molar Refractivity: 33.4141 cm^3
• Polarizability: 12.438834 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.020951
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false