4-chloro-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 310503
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: C1(=O)C(c2c(N1)cccc2Cl)C=O
• Canonical SMILES: O=CC1C(=O)Nc2c1c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-8(6)5(4-12)9(13)11-7/h1-5H,(H,11,13)
• InChIKey: NNSNJTJZIKRBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 4-chloro-2-oxoindoline-3-carbaldehyde

Database IDs

• CAS Number: 23872-23-3
• MDL Number: MFCD20502958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21515298
• LogD (pH = 7.4): -1.4704673
• Log P: 1.2521574
• Molar Refractivity: 49.756 cm^3
• Polarizability: 18.324198 Å^3
• Polar Surface Area: 46.17 Å^2