5-nitro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 36958
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: [nH]1c(c(nc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-4(9)2-3(7(10)11)6-1-5-2/h1H,(H,5,6)(H,8,9)
• InChIKey: IQADWEQLYZUURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-imidazole-4-carboxylic acid
• Synonyms: 5-Nitro-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 40507-59-3
• MDL Number: MFCD03013324
• PubChem SID: 161000265
• PubChem CID: 148379

CALCULATED PROPERTIES

• Acid pKa: 3.3489869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0875313
• LogD (pH = 7.4): -2.6361816
• Log P: -0.07251578
• Molar Refractivity: 31.4708 cm^3
• Polarizability: 11.755321 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%