ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate

• ChemBase ID: 66623
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nc(cn1C)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C(=O)OCC)C
• InChI: InChI=1S/C7H9N3O4/c1-3-14-7(11)6-8-5(10(12)13)4-9(6)2/h4H,3H2,1-2H3
• InChIKey: QGTGFMLXIBQONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-4-nitroimidazole-2-carboxylate
• Synonyms: Ethyl 1-methyl-4-nitroimidazole-2-carboxylate

Database IDs

• CAS Number: 109012-23-9
• MDL Number: MFCD03789110
• PubChem SID: 162032360
• PubChem CID: 2758876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1507233
• LogD (pH = 7.4): 1.1507233
• Log P: 1.1507233
• Molar Refractivity: 46.7946 cm^3
• Polarizability: 17.280258 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%