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

• ChemBase ID: 274667
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1(Cc2c(C1)ccc(c2)C(=O)C)C=O
• Canonical SMILES: O=CN1Cc2c(C1)cc(cc2)C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-8(14)9-2-3-10-5-12(7-13)6-11(10)4-9/h2-4,7H,5-6H2,1H3
• InChIKey: PNGPOBIRQFAOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838939
• PubChem SID: 164330577
• PubChem CID: 54593314

CALCULATED PROPERTIES

• Acid pKa: 16.046907
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40171286
• LogD (pH = 7.4): 0.40171304
• Log P: 0.40171304
• Molar Refractivity: 53.3388 cm^3
• Polarizability: 20.059862 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%