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

• ChemBase ID: 292770
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)([O-])c1ccc2CC(=O)Nc2c1
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c11-8-3-5-1-2-6(10(12)13)4-7(5)9-8/h1-2,4H,3H2,(H,9,11)
• InChIKey: WYCVARGVMCGNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-nitro-1,3-dihydroindol-2-one
• Synonyms: 6-Nitroindolin-2-one

Database IDs

• CAS Number: 474799-41-2
• PubChem SID: 180678301
• PubChem CID: 17960994

CALCULATED PROPERTIES

• Acid pKa: 11.17255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0120335
• LogD (pH = 7.4): 1.0119612
• Log P: 1.0120344
• Molar Refractivity: 45.9054 cm^3
• Polarizability: 16.422241 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%