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

• ChemBase ID: 278217
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1(c(C(=O)O)ccc1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1cccc1C(=O)O
• InChI: InChI=1S/C11H8N2O4/c14-11(15)10-2-1-7-12(10)8-3-5-9(6-4-8)13(16)17/h1-7H,(H,14,15)
• InChIKey: YCDWGNIQEQCQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00541956
• PubChem SID: 164334127
• PubChem CID: 805953

CALCULATED PROPERTIES

• Acid pKa: 3.5716388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13034388
• LogD (pH = 7.4): -1.6519959
• Log P: 1.7955
• Molar Refractivity: 70.2688 cm^3
• Polarizability: 22.545689 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.032

Product Information

• Purity: 95%