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

• ChemBase ID: 231784
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C\1(=N/O)/C(=O)N(c2c1cccc2)CCC
• Canonical SMILES: CCCN1c2ccccc2/C(=N/O)/C1=O
• InChI: InChI=1S/C11H12N2O2/c1-2-7-13-9-6-4-3-5-8(9)10(12-15)11(13)14/h3-6,15H,2,7H2,1H3/b12-10-
• InChIKey: WUZACTGDMOXIHA-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01117121
• PubChem SID: 164287694
• PubChem CID: 6905411

CALCULATED PROPERTIES

• Acid pKa: 6.2700458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.636614
• LogD (pH = 7.4): 0.56735367
• Log P: 1.7044197
• Molar Refractivity: 56.6852 cm^3
• Polarizability: 21.40941 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%