5,7-dinitro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 74766
• Molecular Formular: C8H5N3O5
• Molecular Mass: 223.1424
• Monoisotopic Mass: 223.02292028
• SMILES: [N+](=O)(c1cc2c(c(c1)[N+](=O)[O-])NC(=O)C2)[O-]
• Canonical SMILES: O=C1Cc2c(N1)c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O5/c12-7-2-4-1-5(10(13)14)3-6(11(15)16)8(4)9-7/h1,3H,2H2,(H,9,12)
• InChIKey: OHIHEPCCFSIXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dinitro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,7-dinitro-1,3-dihydroindol-2-one
• Synonyms: 5,7-Dinitro-2-oxindole; 5,7-DINITROOXINDOLE

Database IDs

• CAS Number: 30490-21-2
• MDL Number: MFCD02179614
• PubChem SID: 162039684
• PubChem CID: 2773399

CALCULATED PROPERTIES

• Acid pKa: 9.420833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95196676
• LogD (pH = 7.4): 0.9479219
• Log P: 0.95201856
• Molar Refractivity: 52.2259 cm^3
• Polarizability: 18.492117 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%