1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 290019
• Molecular Formular: C8H4N2O4
• Molecular Mass: 192.12836
• Monoisotopic Mass: 192.01710662
• SMILES: O=C1C=CC(=O)N1N1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1N1C(=O)C=CC1=O
• InChI: InChI=1S/C8H4N2O4/c11-5-1-2-6(12)9(5)10-7(13)3-4-8(10)14/h1-4H
• InChIKey: PCNTZEWNQWMZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,5-dioxopyrrol-1-yl)pyrrole-2,5-dione
• Synonyms: [1,1'-Bipyrrole]-2,2',5,5'-tetraone

Database IDs

• CAS Number: 6903-84-0
• PubChem SID: 180675550
• PubChem CID: 9815508

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8309669
• LogD (pH = 7.4): -0.8309669
• Log P: -0.8309669
• Molar Refractivity: 45.1028 cm^3
• Polarizability: 16.300419 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%