2-(4-bromophenyl)-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-1,3-dione

• ChemBase ID: 72306
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: c1c(ccc(c1)Br)N1C(=O)C2=C(C1=O)CCC2
• Canonical SMILES: O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCC2
• InChI: InChI=1S/C13H10BrNO2/c14-8-4-6-9(7-5-8)15-12(16)10-2-1-3-11(10)13(15)17/h4-7H,1-3H2
• InChIKey: HFMUIXVEHQWNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-1,3-dione
• IUPAC Traditional name: 2-(4-bromophenyl)-4H,5H,6H-cyclopenta[c]pyrrole-1,3-dione
• Synonyms: 2-(4-Bromophenyl)-5,6-dihydrocyclopenta-[c]pyrrole-1,3(2H,4H)-dione

Database IDs

• PubChem SID: 162104312
• PubChem CID: 13194959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7864175
• LogD (pH = 7.4): 2.7864277
• Log P: 2.786428
• Molar Refractivity: 67.1615 cm^3
• Polarizability: 25.612621 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT