7-nitro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 71019
• Molecular Formular: C8H4N2O4
• Molecular Mass: 192.12836
• Monoisotopic Mass: 192.01710662
• SMILES: N1C(=O)C(=O)c2cccc(c12)[N+](=O)[O-]
• Canonical SMILES: O=C1C(=O)Nc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)9-8(7)12/h1-3H,(H,9,11,12)
• InChIKey: GVZRFFXBGZSJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-nitro-1H-indole-2,3-dione
• Synonyms: 7-Nitroindoline-2,3-dione

Database IDs

• CAS Number: 112656-95-8
• MDL Number: MFCD02066502
• PubChem SID: 162036725
• PubChem CID: 3858308

CALCULATED PROPERTIES

• Acid pKa: 7.5874777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5381684
• LogD (pH = 7.4): 1.3380277
• Log P: 1.5415277
• Molar Refractivity: 46.7955 cm^3
• Polarizability: 16.565456 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%