(2E)-3-phenyl-1-(1H-pyrrol-1-yl)prop-2-en-1-one

• ChemBase ID: 306129
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1cccc(c1)/C=C/C(=O)n1cccc1
• Canonical SMILES: O=C(n1cccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H11NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-11H/b9-8+
• InChIKey: HDEBNIVZHWCOPZ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-1-(1H-pyrrol-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-phenyl-1-(pyrrol-1-yl)prop-2-en-1-one
• Synonyms: 1-Cinnamoylpyrrole

Database IDs

• CAS Number: 252248-89-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7323709
• LogD (pH = 7.4): 2.732371
• Log P: 2.732371
• Molar Refractivity: 60.5033 cm^3
• Polarizability: 23.0572 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder