1-[3-(1H-pyrrol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 118500
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c2cc(C(=O)C)ccc2)cccc1
• Canonical SMILES: CC(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C12H11NO/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-13/h2-9H,1H3
• InChIKey: YCPWTIWLOFQEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04062224
• PubChem SID: 162102808
• PubChem CID: 3260771

CALCULATED PROPERTIES

• Acid pKa: 16.100275
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8703
• LogD (pH = 7.4): 1.8703
• Log P: 1.8703
• Molar Refractivity: 66.2132 cm^3
• Polarizability: 22.080048 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.775

Product Information

• Purity: 95+%