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

• ChemBase ID: 286988
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: O=C1Nc2c(cccc2[N+](=O)[O-])C1
• Canonical SMILES: O=C1Cc2c(N1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c11-7-4-5-2-1-3-6(10(12)13)8(5)9-7/h1-3H,4H2,(H,9,11)
• InChIKey: VGANBSWHOYEFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-nitro-1,3-dihydroindol-2-one
• Synonyms: 7-Nitroindolin-2-one; 7-Nitrooxindole

Database IDs

• CAS Number: 25369-31-7
• MDL Number: MFCD04088356
• PubChem SID: 180672519
• PubChem CID: 6424838

CALCULATED PROPERTIES

• Acid pKa: 10.479134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0120299
• LogD (pH = 7.4): 1.0116805
• Log P: 1.0120344
• Molar Refractivity: 45.9054 cm^3
• Polarizability: 16.424496 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%