Ferrocene,1,1'-bis(methoxycarbonyl)-

C14H14FeO4 — CID 171036319

IUPAC—
SMILESCOC(=O)[C]1[CH][CH][CH][CH]1.COC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C7H7O2.Fe/c2*1-9-7(8)6-4-2-3-5-6;/h2*2-5H,1H3;
InChIKeyXYXYRORHDADYHJ-UHFFFAOYSA-N
MW302.11 g/mol
LogP1.13
Rot. Bonds2

About Ferrocene,1,1'-bis(methoxycarbonyl)-

Ferrocene,1,1'-bis(methoxycarbonyl)- (PubChem CID 171036319) has the molecular formula C14H14FeO4 and a molecular weight of 302.11 g/mol.

Molecular Properties

Compound NameFerrocene,1,1'-bis(methoxycarbonyl)-
PubChem CID171036319
Molecular FormulaC14H14FeO4
Molecular Weight302.11 g/mol
Exact Mass302.02
IUPAC Name—
SMILESCOC(=O)[C]1[CH][CH][CH][CH]1.COC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C7H7O2.Fe/c2*1-9-7(8)6-4-2-3-5-6;/h2*2-5H,1H3;
InChIKeyXYXYRORHDADYHJ-UHFFFAOYSA-N
XLogP1.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ferrocene,1,1'-bis(methoxycarbonyl)-?
The IUPAC name of Ferrocene,1,1'-bis(methoxycarbonyl)- (CID 171036319) is not available.
What is the SMILES notation for Ferrocene,1,1'-bis(methoxycarbonyl)-?
The canonical SMILES for Ferrocene,1,1'-bis(methoxycarbonyl)- is COC(=O)[C]1[CH][CH][CH][CH]1.COC(=O)[C]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of Ferrocene,1,1'-bis(methoxycarbonyl)-?
The InChIKey is XYXYRORHDADYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7O2.Fe/c2*1-9-7(8)6-4-2-3-5-6;/h2*2-5H,1H3;.
What are the key properties of Ferrocene,1,1'-bis(methoxycarbonyl)-?
Ferrocene,1,1'-bis(methoxycarbonyl)- has a molecular weight of 302.11 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ferrocene,1,1'-bis(methoxycarbonyl)- is sourced from PubChem (CID 171036319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).