N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzamide

• ChemBase ID: 238226
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)NC(=O)c1ccccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C15H15ClN2O2/c1-10-8-13(14(19)9-16)11(2)18(10)17-15(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,17,20)
• InChIKey: SYNHSUWLQIZMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzamide
• IUPAC Traditional name: N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzamide
• Synonyms: N-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzamide

Database IDs

• MDL Number: MFCD06353498
• PubChem SID: 164294136
• PubChem CID: 2473096

CALCULATED PROPERTIES

• Acid pKa: 11.21091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.142845
• LogD (pH = 7.4): 2.1427863
• Log P: 2.1428456
• Molar Refractivity: 81.2193 cm^3
• Polarizability: 29.75078 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.848

Product Information

• Purity: 95%