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

• ChemBase ID: 44242
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: c1c(c(ccc1[N+](=O)[O-])OC)N1C(=O)C=CC1=O
• Canonical SMILES: COc1ccc(cc1N1C(=O)C=CC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O5/c1-18-9-3-2-7(13(16)17)6-8(9)12-10(14)4-5-11(12)15/h2-6H,1H3
• InChIKey: RQSBMFYAHQPZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-methoxy-5-nitrophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2-Methoxy-5-nitrophenyl)-1H-pyrrole-2,5-dione; N-(2-Methoxy-5-nitrophenyl)maleimide; 1-(2-methoxy-5-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 17392-67-5
• MDL Number: MFCD00523329
• PubChem SID: 162049005
• PubChem CID: 780584

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0280439
• LogD (pH = 7.4): 1.0280445
• Log P: 1.0280445
• Molar Refractivity: 61.8136 cm^3
• Polarizability: 22.51726 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 159 °C; 158-159°C
• Hydrophobicity(logP): 1.561

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%