1-[4-(dimethylamino)-3,5-dinitrophenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 103207
• Molecular Formular: C12H10N4O6
• Molecular Mass: 306.231
• Monoisotopic Mass: 306.06003406
• SMILES: CN(C)c1c(cc(cc1[N+](=O)[O-])N1C(=O)C=CC1=O)[N+](=O)[O-]
• Canonical SMILES: O=C1C=CC(=O)N1c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3
• InChIKey: QPYAUURPGVXHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-3,5-dinitrophenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione
• Synonyms: N-(4-DIMETHYLAMINO-3,5-DINITROPHENYL) MALEIMIDE; Tuppy's Maleimide; N-(4-DIMETHYLAMINO-3,5-DINITROPHENYL)-MALEIMIDE

Database IDs

• CAS Number: 3475-74-9
• PubChem SID: 162090330
• PubChem CID: 18990

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.233743
• LogD (pH = 7.4): 1.2337438
• Log P: 1.2337438
• Molar Refractivity: 77.1037 cm^3
• Polarizability: 26.810432 Å^3
• Polar Surface Area: 132.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02150934

Reagent for preparation of colored derivatives of cysteine residues.

MP Biomedicals - 05210887

MP Biomedicals Rare Chemical collection