(3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 35110
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C\1(=N\O)/C(=O)Nc2c1cccc2
• Canonical SMILES: O/N=C\1/C(=O)Nc2c1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
• InChIKey: LNMAXZZQNSPQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: isatin-3-oxime
• Synonyms: (3E)-1H-Indole-2,3-dione 3-oxime

Database IDs

• CAS Number: 607-28-3
• MDL Number: MFCD00014568
• PubChem SID: 160998417
• PubChem CID: 5351629

CALCULATED PROPERTIES

• Acid pKa: 6.083987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8609144
• LogD (pH = 7.4): -0.3391698
• Log P: 0.96102333
• Molar Refractivity: 44.2967 cm^3
• Polarizability: 15.907499 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false