(3Z)-3-(hydroxyimino)-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 232616
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C\1(=N/O)/C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1cc2/C(=N/O)/C(=O)Nc2cc1
• InChI: InChI=1S/C9H8N2O2/c1-5-2-3-7-6(4-5)8(11-13)9(12)10-7/h2-4,13H,1H3,(H,10,11,12)
• InChIKey: CLCPDOODLNLAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-5-methyl-1H-indol-2-one
• Synonyms: (3Z)-5-methyl-1H-indole-2,3-dione 3-oxime

Database IDs

• CAS Number: 13208-98-5
• MDL Number: MFCD00967206
• PubChem SID: 164288526
• PubChem CID: 5371834

CALCULATED PROPERTIES

• Acid pKa: 6.26958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4065738
• LogD (pH = 7.4): 0.33702227
• Log P: 1.4744447
• Molar Refractivity: 49.3379 cm^3
• Polarizability: 17.664719 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%