4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 40761
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(cc([nH]c1)C(=O)N)C(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1c[nH]c(c1)C(=O)N
• InChI: InChI=1S/C13H11ClN2O2/c14-10-3-1-8(2-4-10)5-12(17)9-6-11(13(15)18)16-7-9/h1-4,6-7,16H,5H2,(H2,15,18)
• InChIKey: VRZQQMBZGSUPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide
• Synonyms: 4-[2-(4-Chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD00214866
• PubChem SID: 162045524
• PubChem CID: 2763634

CALCULATED PROPERTIES

• Acid pKa: 10.614322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8198001
• LogD (pH = 7.4): 1.8195481
• Log P: 1.8198034
• Molar Refractivity: 69.7022 cm^3
• Polarizability: 26.100586 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 263 °C; 260-263°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%