5-nitro-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 804524
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: C1(=O)NCc2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: O=C1NCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c11-8-7-2-1-6(10(12)13)3-5(7)4-9-8/h1-3H,4H2,(H,9,11)
• InChIKey: CZXUANYPXDFFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-nitro-2,3-dihydroisoindol-1-one
• Synonyms: 5-NITROISOINDOLIN-1-ONE

Database IDs

• CAS Number: 876343-38-3

CALCULATED PROPERTIES

• Acid pKa: 12.745238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7387736
• LogD (pH = 7.4): 0.7387718
• Log P: 0.73877364
• Molar Refractivity: 44.9082 cm^3
• Polarizability: 16.23039 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%