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

• ChemBase ID: 287237
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: O=C(c1ncc([N+](=O)[O-])[nH]1)OCC
• Canonical SMILES: [O-][N+](=O)c1cnc([nH]1)C(=O)OCC
• InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)5-7-3-4(8-5)9(11)12/h3H,2H2,1H3,(H,7,8)
• InChIKey: YSVPLWXCZZORIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1H-imidazole-2-carboxylate; ethyl 4-nitro-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-nitro-3H-imidazole-2-carboxylate; ethyl 4-nitro-1H-imidazole-2-carboxylate
• Synonyms: Ethyl 5-nitro-1H-imidazole-2-carboxylate; 4-nitro-1h-imidazole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 865998-46-5
• MDL Number: MFCD08275005
• PubChem SID: 180672768
• PubChem CID: 53302149

CALCULATED PROPERTIES

• Acid pKa: 6.2825885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86338955
• LogD (pH = 7.4): -0.04981022
• Log P: 0.9270473
• Molar Refractivity: 41.8979 cm^3
• Polarizability: 15.550969 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%