cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)

C19H14FeO4 — CID 159102143

IUPACcyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)
SMILESO=C(C([O-])=C1C=CC=C1)c1ccccc1.[Fe+2].[O-]C(O)=C1C=CC=C1
InChIInChI=1S/C13H10O2.C6H6O2.Fe/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-11;7-6(8)5-3-1-2-4-5;/h1-9,15H;1-4,7-8H;/q;;+2/p-2
InChIKeyZYUBRMBXLOZQJK-UHFFFAOYSA-L
MW362.16 g/mol
LogP1.85
Rot. Bonds2

About cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)

cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+) (PubChem CID 159102143) has the molecular formula C19H14FeO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+).

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)
PubChem CID159102143
Molecular FormulaC19H14FeO4
Molecular Weight362.16 g/mol
Exact Mass362.02
IUPAC Namecyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)
SMILESO=C(C([O-])=C1C=CC=C1)c1ccccc1.[Fe+2].[O-]C(O)=C1C=CC=C1
InChIInChI=1S/C13H10O2.C6H6O2.Fe/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-11;7-6(8)5-3-1-2-4-5;/h1-9,15H;1-4,7-8H;/q;;+2/p-2
InChIKeyZYUBRMBXLOZQJK-UHFFFAOYSA-L
XLogP1.85
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate)
CID 157122316
bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate);iron
CID 171395328
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
dizinc;benzoate;hydroxide
CID 157317749
1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)
CID 162009578
(Z)-2-hydroxy-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 101387186
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)?
The IUPAC name of cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+) (CID 159102143) is cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+).
What is the SMILES notation for cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)?
The canonical SMILES for cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+) is O=C(C([O-])=C1C=CC=C1)c1ccccc1.[Fe+2].[O-]C(O)=C1C=CC=C1.
What is the InChIKey of cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)?
The InChIKey is ZYUBRMBXLOZQJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10O2.C6H6O2.Fe/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-11;7-6(8)5-3-1-2-4-5;/h1-9,15H;1-4,7-8H;/q;;+2/p-2.
What are the key properties of cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)?
cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+) has a molecular weight of 362.16 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+) is sourced from PubChem (CID 159102143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).