1-methyl-4-nitro-1H-imidazole-2-carboxylic acid

• ChemBase ID: 804294
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: n1(c(nc(c1)[N+](=O)[O-])C(=O)O)C
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C(=O)O)C
• InChI: InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)6-4(7)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: YGULFBUDTAHAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-nitroimidazole-2-carboxylic acid
• Synonyms: 1-METHYL-4-NITRO-1H-IMIDAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 109012-24-0

CALCULATED PROPERTIES

• Acid pKa: 2.9325557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8756118
• LogD (pH = 7.4): -2.8340492
• Log P: 0.6480214
• Molar Refractivity: 37.2769 cm^3
• Polarizability: 13.466742 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%