3-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 112719
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: O=C1NC(=O)C(=C1)c1cc(ccc1)C1=CC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C=C1c1cccc(c1)C1=CC(=O)NC1=O
• InChI: InChI=1S/C14H8N2O4/c17-11-5-9(13(19)15-11)7-2-1-3-8(4-7)10-6-12(18)16-14(10)20/h1-6H,(H,15,17,19)(H,16,18,20)
• InChIKey: MVSBPSPKVXSVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-[3-(2,5-dioxo-1H-pyrrol-3-yl)phenyl]-1H-pyrrole-2,5-dione
• Synonyms: m-PHENYLENE DIMALEIMIDE

Database IDs

• PubChem SID: 162106852
• PubChem CID: 22637341

CALCULATED PROPERTIES

• Acid pKa: 9.581992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09108838
• LogD (pH = 7.4): 0.08830496
• Log P: 0.09112392
• Molar Refractivity: 69.548996 cm^3
• Polarizability: 25.873138 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225494

MP Biomedicals Rare Chemical collection