4-(4-nitrophenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 285418
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(c(c[nH]c1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C11H8N2O4/c14-11(15)10-6-12-5-9(10)7-1-3-8(4-2-7)13(16)17/h1-6,12H,(H,14,15)
• InChIKey: UWDHRUNKPWXPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(4-nitrophenyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11217951
• PubChem SID: 180670949
• PubChem CID: 43316720

CALCULATED PROPERTIES

• Acid pKa: 3.5193245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3248339
• LogD (pH = 7.4): -1.0716014
• Log P: 2.2979224
• Molar Refractivity: 60.5339 cm^3
• Polarizability: 23.194637 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%