1-[2-(4-nitrophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 235474
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: N1(C(=O)C=CC1=O)CCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C1C=CC(=O)N1CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4/c15-11-5-6-12(16)13(11)8-7-9-1-3-10(4-2-9)14(17)18/h1-6H,7-8H2
• InChIKey: UWCSFFFOYLJQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-nitrophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(4-nitrophenyl)ethyl]pyrrole-2,5-dione
• Synonyms: 1-[2-(4-nitrophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD13285256
• PubChem SID: 164291384
• PubChem CID: 61220819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5408916
• LogD (pH = 7.4): 1.5408916
• Log P: 1.5408916
• Molar Refractivity: 64.9404 cm^3
• Polarizability: 23.619947 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%