2-(3-oxocycloheptyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 241045
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C1CC(=O)CCCC1
• Canonical SMILES: O=C1CCCCC(C1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H15NO3/c17-11-6-2-1-5-10(9-11)16-14(18)12-7-3-4-8-13(12)15(16)19/h3-4,7-8,10H,1-2,5-6,9H2
• InChIKey: YPBLZWKNRAQYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxocycloheptyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-oxocycloheptyl)isoindole-1,3-dione
• Synonyms: 2-(3-oxocycloheptyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD22565865
• PubChem SID: 164296955
• PubChem CID: 71756697

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.137628
• Log P: 2.137628
• Molar Refractivity: 70.3141 cm^3
• Polarizability: 26.385485 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.617458
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.137628

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%