3-hydroxy-4-nitro-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 815623
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: C1(=O)NC(c2c1cccc2[N+](=O)[O-])O
• Canonical SMILES: O=C1NC(c2c1cccc2[N+](=O)[O-])O
• InChI: InChI=1S/C8H6N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3,8,12H,(H,9,11)
• InChIKey: KOBKMLXDYFODDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-nitro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-hydroxy-4-nitro-2,3-dihydroisoindol-1-one
• Synonyms: 3-hydroxy-4-nitroisoindolin-1-one

Database IDs

• CAS Number: 39830-63-2

CALCULATED PROPERTIES

• Acid pKa: 11.454801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37454924
• LogD (pH = 7.4): 0.37451187
• Log P: 0.37454972
• Molar Refractivity: 45.9381 cm^3
• Polarizability: 16.92288 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%