methyl 4-(1H-pyrrole-3-carbonyl)benzoate

• ChemBase ID: 285482
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)c2ccc(C(=O)OC)cc2)c[nH]cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)10-4-2-9(3-5-10)12(15)11-6-7-14-8-11/h2-8,14H,1H3
• InChIKey: NIIZVGHWZPYCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-pyrrole-3-carbonyl)benzoate
• IUPAC Traditional name: methyl 4-(1H-pyrrole-3-carbonyl)benzoate
• Synonyms: methyl 4-[(1H-pyrrol-3-yl)carbonyl]benzoate

Database IDs

• MDL Number: MFCD22056467
• PubChem SID: 180671013
• PubChem CID: 72115114

CALCULATED PROPERTIES

• Acid pKa: 14.701863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.51596
• LogD (pH = 7.4): 2.51596
• Log P: 2.51596
• Molar Refractivity: 63.4176 cm^3
• Polarizability: 24.110262 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%