1-methyl-4-nitro-1H-imidazole

• ChemBase ID: 288041
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: O=[N+](c1cn(C)cn1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(cn1)C
• InChI: InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
• InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-methyl-4-nitroimidazole
• Synonyms: 1-Methyl-4-nitroimidazole

Database IDs

• CAS Number: 3034-41-1
• MDL Number: MFCD00159683
• PubChem SID: 180673572
• PubChem CID: 18209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6128934
• LogD (pH = 7.4): 0.6128936
• Log P: 0.6128936
• Molar Refractivity: 30.5435 cm^3
• Polarizability: 10.924373 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%