ethyl 1-methyl-5-nitro-1H-imidazole-2-carboxylate

• ChemBase ID: 292998
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: CCOC(=O)c1ncc(n1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C(=O)OCC
• InChI: InChI=1S/C7H9N3O4/c1-3-14-7(11)6-8-4-5(9(6)2)10(12)13/h4H,3H2,1-2H3
• InChIKey: IFMBEWCVGFBHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-nitro-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-nitroimidazole-2-carboxylate
• Synonyms: Ethyl 1-methyl-5-nitro-1H-imidazole-2-carboxylate

Database IDs

• CAS Number: 1564-49-4
• PubChem SID: 180678529
• PubChem CID: 2758877

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6455568
• LogD (pH = 7.4): 0.64555687
• Log P: 0.64555687
• Molar Refractivity: 45.7344 cm^3
• Polarizability: 17.27781 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%