1-[(4-bromophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 271055
• Molecular Formular: C15H10BrNO2
• Molecular Mass: 316.1494
• Monoisotopic Mass: 314.98949057
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
• InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]indole-2,3-dione
• Synonyms: 1-[(4-bromophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD01538528
• PubChem SID: 164326965
• PubChem CID: 3008304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3088353
• LogD (pH = 7.4): 3.3088353
• Log P: 3.3088353
• Molar Refractivity: 75.8263 cm^3
• Polarizability: 28.726013 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%