1-nitro-1H-imidazole

• ChemBase ID: 128623
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: c1cn(cn1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)n1cncc1
• InChI: InChI=1S/C3H3N3O2/c7-6(8)5-2-1-4-3-5/h1-3H
• InChIKey: KUNMIWQQOPACSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-1H-imidazole
• IUPAC Traditional name: nitroimidazole
• Synonyms: Nitroimidazole

Database IDs

• CAS Number: 100214-79-7
• PubChem SID: 162222930
• PubChem CID: 18208; 18379476
• Chemspider ID: 10637918
• Wikipedia Title: Nitroimidazole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34501556
• LogD (pH = 7.4): -0.34163237
• Log P: -0.34158894
• Molar Refractivity: 25.8256 cm^3
• Polarizability: 8.878348 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 °C (dec.)

Safety Information

• Risk Statements: R20/21/22 R36/37/38
• Safety Statements: S26 S36/37
• Main Hazard: Xn