1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloroethan-1-one

• ChemBase ID: 229444
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1[nH]c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C10H12ClNO2/c1-5-9(7(3)13)6(2)12-10(5)8(14)4-11/h12H,4H2,1-3H3
• InChIKey: FAWXPXHWQQPVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloroethanone
• Synonyms: 1-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-chloro-ethanone

Database IDs

• MDL Number: MFCD03656353
• PubChem SID: 164285354
• PubChem CID: 2387148

CALCULATED PROPERTIES

• Acid pKa: 12.277984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3387525
• LogD (pH = 7.4): 1.3387476
• Log P: 1.3387526
• Molar Refractivity: 56.444 cm^3
• Polarizability: 20.914558 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%