4-ethenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 168291
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc2c(c1C=C)CC(=O)N2
• Canonical SMILES: C=Cc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C10H9NO/c1-2-7-4-3-5-9-8(7)6-10(12)11-9/h2-5H,1,6H2,(H,11,12)
• InChIKey: FUBOKYDXCOLQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-ethenyl-1,3-dihydroindol-2-one
• Synonyms: 4-Ethenyl-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 120427-93-2
• PubChem SID: 162262423
• PubChem CID: 21782956

CALCULATED PROPERTIES

• Acid pKa: 13.110133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8087523
• LogD (pH = 7.4): 1.8087515
• Log P: 1.8087523
• Molar Refractivity: 49.2712 cm^3
• Polarizability: 17.992123 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E890400

Decomposition product of Ropinirole N-oxide.