4-(2-nitrophenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 272035
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(c(c2c([N+](=O)[O-])cccc2)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4/c14-11(15)9-6-12-5-8(9)7-3-1-2-4-10(7)13(16)17/h1-6,12H,(H,14,15)
• InChIKey: ZONKYJWPYYDWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-nitrophenyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(2-nitrophenyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11217952
• PubChem SID: 164327945
• PubChem CID: 43316740

CALCULATED PROPERTIES

• Acid pKa: 3.5174363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.323017
• LogD (pH = 7.4): -1.0721822
• Log P: 2.2979224
• Molar Refractivity: 60.5339 cm^3
• Polarizability: 23.202526 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%