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

• ChemBase ID: 254741
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: c1([N+](=O)[O-])ncn(c1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c6-4(10)1-8-2-5(7-3-8)9(11)12/h2-3H,1H2,(H2,6,10)
• InChIKey: WGAIQWLGIACFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00621267
• PubChem SID: 164310651
• PubChem CID: 1276710

CALCULATED PROPERTIES

• Acid pKa: 14.437922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7160662
• LogD (pH = 7.4): -0.7160657
• Log P: -0.7160657
• Molar Refractivity: 39.4545 cm^3
• Polarizability: 14.155777 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -1.487

Product Information

• Purity: 95%