λ2-iron(2+) ion 3-[azido(oxo)methane]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 157450
• Molecular Formular: C11H9FeN3O
• Molecular Mass: 255.05366
• Monoisotopic Mass: 255.00949942
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)C(=O)N=[N+]=[N-].[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[N-]=[N+]=NC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C6H4N3O.C5H5.Fe/c7-9-8-6(10)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H;1-5H;/q2*-1;+2
• InChIKey: OTOUWSOQQJMVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[azido(oxo)methane]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[azido(oxo)methane]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (Azidocarbonyl)ferrocene; Ferrocenecarbonyl azide; Ferrocenoyl azide

Database IDs

• CAS Number: 1273-85-4
• MDL Number: MFCD18071430
• PubChem SID: 162251587
• PubChem CID: 71312503

CALCULATED PROPERTIES

• Acid pKa: 13.195415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6579502
• LogD (pH = 7.4): 0.6579495
• Log P: 1.7012
• Molar Refractivity: 35.3505 cm^3
• Polarizability: 12.840178 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C11H9FeN3O