1-oxo-2,3-dihydro-1H-isoindole-5-carbaldehyde

• ChemBase ID: 801122
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C1(=O)NCc2c1ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C9H7NO2/c11-5-6-1-2-8-7(3-6)4-10-9(8)12/h1-3,5H,4H2,(H,10,12)
• InChIKey: UMYUTSDBBFORJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-isoindole-5-carbaldehyde
• IUPAC Traditional name: 1-oxo-2,3-dihydroisoindole-5-carbaldehyde
• Synonyms: 1-OXOISOINDOLINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 926307-99-5

CALCULATED PROPERTIES

• Acid pKa: 13.483163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51129174
• LogD (pH = 7.4): 0.5112915
• Log P: 0.5112918
• Molar Refractivity: 45.1717 cm^3
• Polarizability: 16.179352 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%