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

• ChemBase ID: 43584
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(cccc2c1CNC2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1NCc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
• InChIKey: RTDDSWLIZLMORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-nitro-2,3-dihydroisoindol-1-one
• Synonyms: 4-Nitro-1-isoindolinone; 4-Nitroisoindolin-1-one

Database IDs

• CAS Number: 366452-97-3
• MDL Number: MFCD09701290
• PubChem SID: 162048347
• PubChem CID: 21961387

CALCULATED PROPERTIES

• Acid pKa: 11.8285475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7387734
• LogD (pH = 7.4): 0.7387576
• Log P: 0.73877364
• Molar Refractivity: 44.9082 cm^3
• Polarizability: 16.230434 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 230 °C; 225-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%