3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanal

• ChemBase ID: 88500
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1(C(=O)c2ccccc2C1=O)CCC=O
• Canonical SMILES: O=CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,7H,3,6H2
• InChIKey: IBSDSIHTMABATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanal
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanal
• Synonyms: 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanal; 3-(1,3-Dioxoisoindolin-2-yl)propanal; 3-(Phthalimid-1-yl)propionaldehyde; 3-(Phthalimid-1-yl)propanal

Database IDs

• CAS Number: 2436-29-5
• PubChem SID: 162075446
• PubChem CID: 75525

CALCULATED PROPERTIES

• Acid pKa: 13.89995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47347888
• LogD (pH = 7.4): 0.47347876
• Log P: 0.47347888
• Molar Refractivity: 54.0701 cm^3
• Polarizability: 19.774841 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon