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

• ChemBase ID: 249802
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)CC(=O)N
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC(=O)N)C
• InChI: InChI=1S/C10H13ClN2O2/c1-6-3-8(9(14)4-11)7(2)13(6)5-10(12)15/h3H,4-5H2,1-2H3,(H2,12,15)
• InChIKey: JLKLWXKKPVIWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660546
• PubChem SID: 164305712
• PubChem CID: 4962696

CALCULATED PROPERTIES

• Acid pKa: 14.956191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44196066
• LogD (pH = 7.4): 0.44196066
• Log P: 0.44196066
• Molar Refractivity: 59.0757 cm^3
• Polarizability: 22.086 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 220°C
• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%