5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 267285
• Molecular Formular: C11H6BrN3O3
• Molecular Mass: 308.08764
• Monoisotopic Mass: 306.95925307
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)Cc1ncon1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2Cc1nocn1
• InChI: InChI=1S/C11H6BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5H,4H2
• InChIKey: JVRRUXPWYUPVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
• Synonyms: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11538287
• PubChem SID: 164323195
• PubChem CID: 28782785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4354188
• LogD (pH = 7.4): 1.4354188
• Log P: 1.4354188
• Molar Refractivity: 65.9531 cm^3
• Polarizability: 24.18139 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%