1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-chloroethan-1-one

• ChemBase ID: 263920
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)CC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1[nH]c(c(c1CC)C(=O)C)C
• InChI: InChI=1S/C11H14ClNO2/c1-4-8-10(7(3)14)6(2)13-11(8)9(15)5-12/h13H,4-5H2,1-3H3
• InChIKey: UTWJOFFJBWRUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-chloroethanone
• Synonyms: 2-chloro-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD13196201
• PubChem SID: 164319830
• PubChem CID: 45792446

CALCULATED PROPERTIES

• Acid pKa: 12.168747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7833211
• LogD (pH = 7.4): 1.7833148
• Log P: 1.7833213
• Molar Refractivity: 61.045 cm^3
• Polarizability: 22.74353 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%