methyl 5-nitro-1H-imidazole-4-carboxylate

• ChemBase ID: 816272
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: [nH]1cnc(c1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1c(nc[nH]1)C(=O)OC
• InChI: InChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)
• InChIKey: YGTWILAKCGDEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1H-imidazole-4-carboxylate
• Synonyms: METHYL 5-NITRO-1H-IMIDAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 20271-20-9

CALCULATED PROPERTIES

• Acid pKa: 4.93101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46022892
• LogD (pH = 7.4): -0.90584433
• Log P: 0.07337828
• Molar Refractivity: 36.2399 cm^3
• Polarizability: 13.754101 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%