1-methyl-2-nitro-1H-imidazole-5-carboxylic acid

• ChemBase ID: 247564
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1(n(c(cn1)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncc(n1C)C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-7-3(4(9)10)2-6-5(7)8(11)12/h2H,1H3,(H,9,10)
• InChIKey: NFYPTUROVHPXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitro-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-nitroimidazole-4-carboxylic acid
• Synonyms: 1-methyl-2-nitro-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19443277
• PubChem SID: 164303474
• PubChem CID: 12045117

CALCULATED PROPERTIES

• Acid pKa: 3.2049496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9923726
• LogD (pH = 7.4): -3.1642983
• Log P: 0.28027007
• Molar Refractivity: 37.8412 cm^3
• Polarizability: 13.467155 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.121

Product Information

• Purity: 95%