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

• ChemBase ID: 230612
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1cc(ccc1N1C(=O)C=CC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O5/c1-18-9-6-7(13(16)17)2-3-8(9)12-10(14)4-5-11(12)15/h2-6H,1H3
• InChIKey: FNPMAUNQISKLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-4-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-methoxy-4-nitrophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2-Methoxy-4-nitro-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 184171-53-7
• MDL Number: MFCD01142091
• PubChem SID: 164286522
• PubChem CID: 3310246

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: 22.517847 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%