λ2-iron(2+) ion 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 157449
• Molecular Formular: C14H11FeNO2
• Molecular Mass: 281.08764
• Monoisotopic Mass: 281.0139161
• SMILES: C1=CC(=O)N(C1=O)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.O=C1C=CC(=O)N1C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C9H6NO2.C5H5.Fe/c11-8-5-6-9(12)10(8)7-3-1-2-4-7;1-2-4-5-3-1;/h1-6H;1-5H;/q2*-1;+2
• InChIKey: XYELDOQWKYXCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(2,5-dioxopyrrol-1-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Maleimidoferrocene; N-Ferrocenyl-maleimide; 马来酰亚胺二茂铁; N-二茂铁基-马来酰亚胺

Database IDs

• CAS Number: 96483-68-0
• MDL Number: MFCD01631309
• PubChem SID: 162251586
• PubChem CID: 71312501

CALCULATED PROPERTIES

• Acid pKa: 13.517545
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4042042
• LogD (pH = 7.4): 0.40420386
• Log P: 1.4734
• Molar Refractivity: 43.6827 cm^3
• Polarizability: 16.32484 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C14H11FeNO2