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

• ChemBase ID: 239852
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(Cl)ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C14H13Cl2NO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
• InChIKey: WEEAMWWSXMABLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06253996
• PubChem SID: 164295762
• PubChem CID: 2517707

CALCULATED PROPERTIES

• Acid pKa: 15.319772
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0084
• LogD (pH = 7.4): 3.0084
• Log P: 3.0084
• Molar Refractivity: 86.0706 cm^3
• Polarizability: 29.259178 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 4.562

Product Information

• Purity: 95%