1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase ID: 1477
• Molecular Formular: C16H9FeNO2
• Molecular Mass: 303.09316
• Monoisotopic Mass: 302.99826603
• SMILES: O=C1CCC(=O)N1CCC12C3=C4C5=C1[Fe]16782345C2C1=C6C7=C82
• Canonical SMILES: O=C1CCC(=O)N1CCC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71
• InChI: InChI=1S/C11H8NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-8H2;1H
• InChIKey: FPXZPCUJZMEBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: @N-(2-ferrocenylethyl)maleimide
• Synonyms: N-(2-Ferrocenylethyl)Maleimide

Database IDs

• PubChem SID: 160964936; 46506867
• PubChem CID: 4340372

CALCULATED PROPERTIES

• Acid pKa: 13.598311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -8.6067
• LogD (pH = 7.4): -8.6067
• Log P: -8.6067
• Molar Refractivity: 72.7389 cm^3
• Polarizability: 28.486298 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB01703

Drug information: experimental