1-[(2,4-dinitrophenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 131713
• Molecular Formular: C10H6N4O6
• Molecular Mass: 278.17784
• Monoisotopic Mass: 278.02873393
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NN1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(9)11-7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H
• InChIKey: NBLHPQHLKDLIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dinitrophenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(2,4-dinitrophenyl)amino]pyrrole-2,5-dione
• Synonyms: N-(2,4-Dinitroanilino)maleimide; N-(2,4-二硝基苯胺)马来酰亚胺

Database IDs

• CAS Number: 20970-35-8
• PubChem SID: 162225990
• PubChem CID: 152320

CALCULATED PROPERTIES

• Acid pKa: 9.789124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9962466
• LogD (pH = 7.4): 1.9945315
• Log P: 1.9962685
• Molar Refractivity: 67.6814 cm^3
• Polarizability: 23.210276 Å^3
• Polar Surface Area: 141.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2