1-Ferrocenylethanone

C12H12FeO — CID 10857189

IUPAC—
SMILESCC(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;
InChIKeyPHMAOJNZIFULOG-UHFFFAOYSA-N
MW228.07 g/mol
LogP2.59
Rot. Bonds1

About 1-Ferrocenylethanone

1-Ferrocenylethanone (PubChem CID 10857189) has the molecular formula C12H12FeO and a molecular weight of 228.07 g/mol.

Molecular Properties

Compound Name1-Ferrocenylethanone
PubChem CID10857189
Molecular FormulaC12H12FeO
Molecular Weight228.07 g/mol
Exact Mass228.02
IUPAC Name—
SMILESCC(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;
InChIKeyPHMAOJNZIFULOG-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-Ferrocenylethanone?
The IUPAC name of 1-Ferrocenylethanone (CID 10857189) is not available.
What is the SMILES notation for 1-Ferrocenylethanone?
The canonical SMILES for 1-Ferrocenylethanone is CC(=O)C1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of 1-Ferrocenylethanone?
The InChIKey is PHMAOJNZIFULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;.
What are the key properties of 1-Ferrocenylethanone?
1-Ferrocenylethanone has a molecular weight of 228.07 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ferrocenylethanone is sourced from PubChem (CID 10857189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).