1-[1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 236340
• Molecular Formular: C15H15BrClNO
• Molecular Mass: 340.6427
• Monoisotopic Mass: 339.00255379
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)Br)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)C)Br)C
• InChI: InChI=1S/C15H15BrClNO/c1-9-6-12(4-5-14(9)16)18-10(2)7-13(11(18)3)15(19)8-17/h4-7H,8H2,1-3H3
• InChIKey: HOPKPZKVZKDGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
• Synonyms: 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone

Database IDs

• MDL Number: MFCD06342798
• PubChem SID: 164292250
• PubChem CID: 2081049

CALCULATED PROPERTIES

• Acid pKa: 15.319798
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7494
• LogD (pH = 7.4): 3.7494
• Log P: 3.7494
• Molar Refractivity: 93.9298 cm^3
• Polarizability: 31.8982 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.211

Product Information

• Purity: 95%