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

• ChemBase ID: 293032
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=C1NCc2ccc(cc12)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H7NO2/c11-5-6-1-2-7-4-10-9(12)8(7)3-6/h1-3,5H,4H2,(H,10,12)
• InChIKey: CLDCSOQPDZYABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260664-94-5
• PubChem SID: 180678563
• PubChem CID: 70700926

CALCULATED PROPERTIES

• Acid pKa: 13.124874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51129174
• LogD (pH = 7.4): 0.5112911
• Log P: 0.5112918
• Molar Refractivity: 45.1717 cm^3
• Polarizability: 16.178907 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%