5-bromo-2,3-dihydro-1H-indol-3-one

• ChemBase ID: 811055
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C1C(=O)c2cc(ccc2N1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CN2
• InChI: InChI=1S/C8H6BrNO/c9-5-1-2-7-6(3-5)8(11)4-10-7/h1-3,10H,4H2
• InChIKey: VGYNCASKYPVXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indol-3-one
• IUPAC Traditional name: 5-bromo-1,2-dihydroindol-3-one
• Synonyms: 5-BROMO-1,2-DIHYDRO-INDOL-3-ONE

Database IDs

• CAS Number: 6402-02-4

CALCULATED PROPERTIES

• Acid pKa: 8.402649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1232107
• LogD (pH = 7.4): 2.0826597
• Log P: 2.123753
• Molar Refractivity: 47.7183 cm^3
• Polarizability: 17.338894 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%