1-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 269879
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(c(n(c(c1)C)c1ccc(C#N)cc1)C)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C14H12N2O2/c1-9-7-13(14(17)18)10(2)16(9)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3,(H,17,18)
• InChIKey: ORSXGNINDOCEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09729345
• PubChem SID: 164325789
• PubChem CID: 16782643

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18474722
• LogD (pH = 7.4): -1.5938902
• Log P: 1.9217
• Molar Refractivity: 79.0876 cm^3
• Polarizability: 25.992094 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.43

Product Information

• Purity: 95%