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

• ChemBase ID: 248723
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C\1(=N\O)/C(=O)N(c2c1cc(cc2)C)CC
• Canonical SMILES: CCN1c2ccc(cc2/C(=N\O)/C1=O)C
• InChI: InChI=1S/C11H12N2O2/c1-3-13-9-5-4-7(2)6-8(9)10(12-15)11(13)14/h4-6,15H,3H2,1-2H3
• InChIKey: FYFHKSGPZGOLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(hydroxyimino)-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-ethyl-3-(hydroxyimino)-5-methylindol-2-one
• Synonyms: 1-ethyl-3-(hydroxyimino)-5-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• PubChem SID: 164304633
• PubChem CID: 6401745

CALCULATED PROPERTIES

• Acid pKa: 6.330782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.63578
• LogD (pH = 7.4): 0.6114618
• Log P: 1.6953188
• Molar Refractivity: 57.2024 cm^3
• Polarizability: 21.33354 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%