2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)propan-1-one

• ChemBase ID: 233969
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)C(Cl)C
• InChI: InChI=1S/C15H16ClNO/c1-10-9-14(15(18)11(2)16)12(3)17(10)13-7-5-4-6-8-13/h4-9,11H,1-3H3
• InChIKey: JZNKVNMEXHKRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
• Synonyms: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)propan-1-one

Database IDs

• MDL Number: MFCD05261906
• PubChem SID: 164289879
• PubChem CID: 3685054

CALCULATED PROPERTIES

• Acid pKa: 15.698399
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0279
• LogD (pH = 7.4): 3.0279
• Log P: 3.0279
• Molar Refractivity: 85.7597 cm^3
• Polarizability: 29.23537 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.359

Product Information

• Purity: 95%