4-(2,4-dichlorobenzoyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 42308
• Molecular Formular: C12H8Cl2N2O2
• Molecular Mass: 283.11012
• Monoisotopic Mass: 281.99628287
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1c[nH]c(c1)C(=O)N
• InChI: InChI=1S/C12H8Cl2N2O2/c13-7-1-2-8(9(14)4-7)11(17)6-3-10(12(15)18)16-5-6/h1-5,16H,(H2,15,18)
• InChIKey: DOXBYNLAZJGYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorobenzoyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-(2,4-dichlorobenzoyl)-1H-pyrrole-2-carboxamide
• Synonyms: 4-(2,4-Dichlorobenzoyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD00141910
• PubChem SID: 162047071
• PubChem CID: 2764351

CALCULATED PROPERTIES

• Acid pKa: 10.602946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4912105
• LogD (pH = 7.4): 2.4909518
• Log P: 2.4912138
• Molar Refractivity: 69.9578 cm^3
• Polarizability: 26.375458 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%