2-hydroxy-1H,2H,3H-benzo[e]isoindole-1,3-dione

• ChemBase ID: 107111
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: ON1C(=O)c2ccc3ccccc3c2C1=O
• Canonical SMILES: ON1C(=O)c2c(C1=O)c1ccccc1cc2
• InChI: InChI=1S/C12H7NO3/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13(11)16/h1-6,16H
• InChIKey: MRIFAIWMKFZHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1H,2H,3H-benzo[e]isoindole-1,3-dione
• IUPAC Traditional name: 2-hydroxybenzo[e]isoindole-1,3-dione
• Synonyms: N-HYDROXY NAPTHALIMIDE, SODIUM SALT

Database IDs

• PubChem SID: 162105984
• PubChem CID: 7567878

CALCULATED PROPERTIES

• Acid pKa: 7.4094973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.674424
• LogD (pH = 7.4): 1.3851931
• Log P: 1.679718
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 22.249578 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202602

MP Biomedicals Rare Chemical collection