2-ethenyl-1H-imidazole

• ChemBase ID: 798989
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: [nH]1c(ncc1)C=C
• Canonical SMILES: C=Cc1ncc[nH]1
• InChI: InChI=1S/C5H6N2/c1-2-5-6-3-4-7-5/h2-4H,1H2,(H,6,7)
• InChIKey: MLMGJTAJUDSUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1H-imidazole
• IUPAC Traditional name: 2-ethenyl-1H-imidazole
• Synonyms: 2-vinyl-1H-imidazole

Database IDs

• CAS Number: 43129-93-7

CALCULATED PROPERTIES

• Acid pKa: 12.958944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0027571565
• LogD (pH = 7.4): 0.75854397
• Log P: 0.81683356
• Molar Refractivity: 28.1012 cm^3
• Polarizability: 10.659348 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%