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

• ChemBase ID: 259673
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(ccc1)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)C)C
• InChI: InChI=1S/C15H16ClNO/c1-10-5-4-6-13(7-10)17-11(2)8-14(12(17)3)15(18)9-16/h4-8H,9H2,1-3H3
• InChIKey: GXPAAOVKNSSJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06253997
• PubChem SID: 164315583
• PubChem CID: 4737861

CALCULATED PROPERTIES

• Acid pKa: 15.319799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9576
• LogD (pH = 7.4): 2.9575999
• Log P: 2.9576
• Molar Refractivity: 86.307 cm^3
• Polarizability: 29.156 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 4.329

Product Information

• Purity: 95%