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

• ChemBase ID: 45160
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: c1([N+](=O)[O-])cc([nH]c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)
• InChIKey: SNWGRRCTCGASCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-nitro-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 5930-93-8
• MDL Number: MFCD00059928
• PubChem SID: 162049923
• PubChem CID: 7016560

CALCULATED PROPERTIES

• Acid pKa: 3.5654922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3578858
• LogD (pH = 7.4): -2.7828312
• Log P: 0.57069814
• Molar Refractivity: 35.2752 cm^3
• Polarizability: 12.508348 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C; 217 - 218 °C; 217-218°C
• Hydrophobicity(logP): 0.867

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%