(3Z)-7-chloro-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 58969
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: C\1(=N/O)/C(=O)Nc2c1cccc2Cl
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11-13/h1-3,13H,(H,10,11,12)
• InChIKey: VLJKMKIXXGNILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-7-chloro-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-7-chloro-3-(hydroxyimino)-1H-indol-2-one
• Synonyms: (3Z)-7-Chloro-1H-indole-2,3-dione 3-oxime

Database IDs

• MDL Number: MFCD16618487
• PubChem SID: 162063732
• PubChem CID: 5355265

CALCULATED PROPERTIES

• Acid pKa: 5.957991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4359072
• LogD (pH = 7.4): 0.15576875
• Log P: 1.565068
• Molar Refractivity: 49.1015 cm^3
• Polarizability: 17.856575 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