5-bromo-1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione; 5-bromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 181201
• Molecular Formular: C17H10Br2N2O5
• Molecular Mass: 482.0797
• Monoisotopic Mass: 479.89564543
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CO.C1(=O)Nc2c(C1=O)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2.OCN1C(=O)C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3.C8H4BrNO2/c10-5-1-2-7-6(3-5)8(13)9(14)11(7)4-12;9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,12H,4H2;1-3H,(H,10,11,12)
• InChIKey: AAJOELHNUWILHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione; 5-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-(hydroxymethyl)indole-2,3-dione; 5-bromoisatin

Database IDs

• PubChem SID: 164237111
• PubChem CID: 16395150

CALCULATED PROPERTIES

• Acid pKa: 13.777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0043612
• LogD (pH = 7.4): 1.004361
• Log P: 1.0043612
• Molar Refractivity: 52.3155 cm^3
• Polarizability: 20.021639 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Complex
• Classification: Rare Derivatives of Natural Compounds