2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]propan-1-one

• ChemBase ID: 233118
• Molecular Formular: C15H15Cl2NO
• Molecular Mass: 296.1917
• Monoisotopic Mass: 295.05306947
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Cl)C)C(=O)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1c(C)cc(c1C)C(=O)C(Cl)C
• InChI: InChI=1S/C15H15Cl2NO/c1-9-8-14(15(19)10(2)16)11(3)18(9)13-6-4-12(17)5-7-13/h4-8,10H,1-3H3
• InChIKey: SZZNSTBJQWYDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
• Synonyms: 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]propan-1-one

Database IDs

• MDL Number: MFCD04633475
• PubChem SID: 164289028
• PubChem CID: 3800432

CALCULATED PROPERTIES

• Acid pKa: 15.698398
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5459
• LogD (pH = 7.4): 3.5459
• Log P: 3.5459
• Molar Refractivity: 90.5645 cm^3
• Polarizability: 31.08615 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 5.091

Product Information

• Purity: 95%