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

• ChemBase ID: 253645
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1c2C(=O)NCc2ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1C(=O)NC2
• InChI: InChI=1S/C8H6N2O3/c11-8-7-5(4-9-8)2-1-3-6(7)10(12)13/h1-3H,4H2,(H,9,11)
• InChIKey: LCDQMYJTXPCJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-nitro-2,3-dihydroisoindol-1-one
• Synonyms: 7-nitroisoindolin-1-one

Database IDs

• CAS Number: 169044-97-7
• MDL Number: MFCD09376378
• PubChem SID: 164309555
• PubChem CID: 16227948

CALCULATED PROPERTIES

• Acid pKa: 11.843273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73877347
• LogD (pH = 7.4): 0.73875964
• Log P: 0.73877364
• Molar Refractivity: 44.9082 cm^3
• Polarizability: 16.23375 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%; 98%