4-benzoyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 42541
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(cc([nH]c1)C(=O)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C12H10N2O2/c13-12(16)10-6-9(7-14-10)11(15)8-4-2-1-3-5-8/h1-7,14H,(H2,13,16)
• InChIKey: XQAPLOZSRLYHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-benzoyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-Benzoyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD00141917
• PubChem SID: 162047304
• PubChem CID: 2764478

CALCULATED PROPERTIES

• Acid pKa: 10.66753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2831215
• LogD (pH = 7.4): 1.2828987
• Log P: 1.2831243
• Molar Refractivity: 60.3482 cm^3
• Polarizability: 22.527298 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%