2-[1-(4-bromophenyl)-3-oxocyclobutyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 65830
• Molecular Formular: C18H12BrNO3
• Molecular Mass: 370.19678
• Monoisotopic Mass: 369.00005525
• SMILES: c1c(ccc(c1)C1(N2C(=O)c3c(C2=O)cccc3)CC(=O)C1)Br
• Canonical SMILES: O=C1CC(C1)(c1ccc(cc1)Br)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H12BrNO3/c19-12-7-5-11(6-8-12)18(9-13(21)10-18)20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8H,9-10H2
• InChIKey: GSLJDPZJCAZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-bromophenyl)-3-oxocyclobutyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[1-(4-bromophenyl)-3-oxocyclobutyl]isoindole-1,3-dione
• Synonyms: 2-(1-(4-Bromophenyl)-3-oxocyclobutyl)-isoindoline-1,3-dione

Database IDs

• CAS Number: 1199556-87-0
• MDL Number: MFCD22199280
• PubChem SID: 162031569
• PubChem CID: 58216574

CALCULATED PROPERTIES

• Acid pKa: 18.106358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.376824
• LogD (pH = 7.4): 3.376824
• Log P: 3.376824
• Molar Refractivity: 88.4821 cm^3
• Polarizability: 33.25708 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%