1-(4-phenyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 248606
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1(c(c[nH]c1)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]cc1c1ccccc1
• InChI: InChI=1S/C12H11NO/c1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10/h2-8,13H,1H3
• InChIKey: HTTOZWJDRBYWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-phenyl-1H-pyrrol-3-yl)ethanone
• Synonyms: 1-(4-phenyl-1H-pyrrol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD03078160
• PubChem SID: 164304516
• PubChem CID: 1203648

CALCULATED PROPERTIES

• Acid pKa: 14.562629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2580028
• LogD (pH = 7.4): 2.2580028
• Log P: 2.2580028
• Molar Refractivity: 56.3558 cm^3
• Polarizability: 22.792204 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%