2-(naphthalen-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 109540
• Molecular Formular: C18H11NO2
• Molecular Mass: 273.28544
• Monoisotopic Mass: 273.0789786
• SMILES: O=C1N(C(=O)c2ccccc12)c1cccc2c1cccc2
• Canonical SMILES: O=C1c2ccccc2C(=O)N1c1cccc2c1cccc2
• InChI: InChI=1S/C18H11NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11H
• InChIKey: LPCGITYWEFRRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(naphthalen-1-yl)isoindole-1,3-dione
• Synonyms: N-(α-NAPHTHYL)PHTHALIMIDE

Database IDs

• CAS Number: 5333-99-3
• PubChem SID: 162095328
• PubChem CID: 79252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5645342
• LogD (pH = 7.4): 3.5645344
• Log P: 3.5645344
• Molar Refractivity: 80.4393 cm^3
• Polarizability: 31.633486 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211509

MP Biomedicals Rare Chemical collection