4,5,6,7-tetrabromo-2-(oxiran-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 80141
• Molecular Formular: C11H5Br4NO3
• Molecular Mass: 518.7783
• Monoisotopic Mass: 514.70029103
• SMILES: N1(C(=O)c2c(c(c(c(c2C1=O)Br)Br)Br)Br)CC1OC1
• Canonical SMILES: O=C1N(CC2OC2)C(=O)c2c1c(Br)c(c(c2Br)Br)Br
• InChI: InChI=1S/C11H5Br4NO3/c12-6-4-5(7(13)9(15)8(6)14)11(18)16(10(4)17)1-3-2-19-3/h3H,1-2H2
• InChIKey: ZUEKSBNZDDRQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-2-(oxiran-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrabromo-2-(oxiran-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4,5,6,7-tetrabromo-2-(oxiran-2-ylmethyl)isoindoline-1,3-dione

Database IDs

• MDL Number: MFCD00228546
• PubChem SID: 162067261
• PubChem CID: 2775850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8333762
• LogD (pH = 7.4): 3.8333762
• Log P: 3.8333762
• Molar Refractivity: 83.4474 cm^3
• Polarizability: 32.176807 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false