3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 306127
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: C(=O)(CCc1ccccc1)n1cccc1
• Canonical SMILES: O=C(n1cccc1)CCc1ccccc1
• InChI: InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2
• InChIKey: NALOIBRUQZVZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 3-phenyl-1-(pyrrol-1-yl)propan-1-one
• Synonyms: 3-Phenyl-1-(pyrrol-1-yl)propan-1-one

Database IDs

• CAS Number: 112448-69-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6518476
• LogD (pH = 7.4): 2.6518476
• Log P: 2.6518476
• Molar Refractivity: 59.41 cm^3
• Polarizability: 23.217764 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.