6-bromo-1-(2-methoxyethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 278526
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: N1(C(=O)C(=O)c2c1cc(cc2)Br)CCOC
• Canonical SMILES: COCCN1C(=O)C(=O)c2c1cc(Br)cc2
• InChI: InChI=1S/C11H10BrNO3/c1-16-5-4-13-9-6-7(12)2-3-8(9)10(14)11(13)15/h2-3,6H,4-5H2,1H3
• InChIKey: PYEZPDNMEKJYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-(2-methoxyethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-bromo-1-(2-methoxyethyl)indole-2,3-dione
• Synonyms: 6-bromo-1-(2-methoxyethyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11148043
• PubChem SID: 164334436
• PubChem CID: 28492901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5373868
• LogD (pH = 7.4): 1.5373868
• Log P: 1.5373868
• Molar Refractivity: 62.2572 cm^3
• Polarizability: 23.686892 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%