1-oxo-2,3-dihydro-1H-isoindole-4-carbaldehyde

• ChemBase ID: 800704
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C1(=O)NCc2c1cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1CNC2=O
• InChI: InChI=1S/C9H7NO2/c11-5-6-2-1-3-7-8(6)4-10-9(7)12/h1-3,5H,4H2,(H,10,12)
• InChIKey: KFUMMAYRPWCOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-isoindole-4-carbaldehyde
• IUPAC Traditional name: 1-oxo-2,3-dihydroisoindole-4-carbaldehyde
• Synonyms: 1-OXOISOINDOLINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.932554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51129174
• LogD (pH = 7.4): 0.51129055
• Log P: 0.5112918
• Molar Refractivity: 45.1717 cm^3
• Polarizability: 16.179264 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%