2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide

• ChemBase ID: 37895
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: c1(nc(n(c1)CC(=O)N)C)[N+](=O)[O-]
• Canonical SMILES: NC(=O)Cn1cc(nc1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H8N4O3/c1-4-8-6(10(12)13)3-9(4)2-5(7)11/h3H,2H2,1H3,(H2,7,11)
• InChIKey: QVGYPSRFTKMRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-methyl-4-nitroimidazol-1-yl)acetamide
• Synonyms: 2-(2-Methyl-4-nitro-1H-imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD01871051
• PubChem SID: 161001202
• PubChem CID: 1254739

CALCULATED PROPERTIES

• Acid pKa: 14.665412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.593003
• LogD (pH = 7.4): -0.593001
• Log P: -0.593001
• Molar Refractivity: 43.8952 cm^3
• Polarizability: 15.887177 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false