6-bromo-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 248162
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: C1(=O)Nc2c(C1C=O)ccc(c2)Br
• Canonical SMILES: O=CC1C(=O)Nc2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO2/c10-5-1-2-6-7(4-12)9(13)11-8(6)3-5/h1-4,7H,(H,11,13)
• InChIKey: KOINVBRHPOLJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 6-bromo-2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD20528307
• PubChem SID: 164304072
• PubChem CID: 71758402

CALCULATED PROPERTIES

• Acid pKa: 5.6389093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1799592
• LogD (pH = 7.4): -0.33613393
• Log P: 1.4168655
• Molar Refractivity: 52.574 cm^3
• Polarizability: 19.324806 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%