3-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 112700
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: COc1ccc(C2=CC(=O)NC2=O)c(c1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C1=CC(=O)NC1=O
• InChI: InChI=1S/C11H8N2O5/c1-18-6-2-3-7(9(4-6)13(16)17)8-5-10(14)12-11(8)15/h2-5H,1H3,(H,12,14,15)
• InChIKey: NDXGYQBKTQHDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-(4-methoxy-2-nitrophenyl)-1H-pyrrole-2,5-dione
• Synonyms: 2-NITRO-4-METHOXYPHENYL MALEIMIDE

Database IDs

• PubChem SID: 162106805
• PubChem CID: 25021999

CALCULATED PROPERTIES

• Acid pKa: 9.872299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8144796
• LogD (pH = 7.4): 0.81305313
• Log P: 0.81449777
• Molar Refractivity: 61.5914 cm^3
• Polarizability: 22.595112 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225375

MP Biomedicals Rare Chemical collection