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

• ChemBase ID: 24989
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: C1(=O)C(c2c(N1)ccc(c2)Cl)C=O
• Canonical SMILES: O=CC1C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H6ClNO2/c10-5-1-2-8-6(3-5)7(4-12)9(13)11-8/h1-4,7H,(H,11,13)
• InChIKey: RBNCTFLGZDZZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 5-Chloro-2-oxoindoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD09971844
• PubChem SID: 160988296
• PubChem CID: 45032971

CALCULATED PROPERTIES

• Acid pKa: 4.4574795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17495954
• LogD (pH = 7.4): -1.4994713
• Log P: 1.2521574
• Molar Refractivity: 49.756 cm^3
• Polarizability: 18.316021 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false