5-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 255218
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: c1([N+](=O)[O-])[nH]c(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O4/c8-5(9)3-1-2-4(6-3)7(10)11/h1-2,6H,(H,8,9)
• InChIKey: VAOZHQMZMOXIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971490
• PubChem SID: 164311128
• PubChem CID: 22361586

CALCULATED PROPERTIES

• Acid pKa: 3.536815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2103076
• LogD (pH = 7.4): -1.8842274
• Log P: 0.6599892
• Molar Refractivity: 34.5285 cm^3
• Polarizability: 12.510245 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%