2-[(4-oxocyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 800995
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CC1CCC(=O)CC1
• Canonical SMILES: O=C1N(CC2CCC(=O)CC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H15NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-4,10H,5-9H2
• InChIKey: CIXKYGZRROIQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxocyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(4-oxocyclohexyl)methyl]isoindole-1,3-dione
• Synonyms: 2-(4-Oxo-cyclohexylmethyl)-isoindole-1,3-dione

Database IDs

• CAS Number: 423116-18-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8521646
• LogD (pH = 7.4): 1.8521646
• Log P: 1.8521646
• Molar Refractivity: 70.5979 cm^3
• Polarizability: 26.385553 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%