cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)

C12H14Zr — CID 18431344

IUPACcyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCC1=[C-]CC=C1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C7H9.C5H5.Zr/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3,5H,2,4H2,1H3;1-3H,4H2;/q2*-1;+2
InChIKeyJKCIRPDTZPUUJO-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.39
Rot. Bonds1

About cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)

cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+) (PubChem CID 18431344) has the molecular formula C12H14Zr and a molecular weight of 249.47 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)
PubChem CID18431344
Molecular FormulaC12H14Zr
Molecular Weight249.47 g/mol
Exact Mass248.01
IUPAC Namecyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCC1=[C-]CC=C1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C7H9.C5H5.Zr/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3,5H,2,4H2,1H3;1-3H,4H2;/q2*-1;+2
InChIKeyJKCIRPDTZPUUJO-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethylcyclopenta-1,3-diene;hafnium
CID 173317623
2-ethylcyclopenta-1,3-diene;zinc
CID 173012592
2-ethylcyclopenta-1,3-diene;iridium
CID 173125355
bis(2-ethylcyclopenta-1,3-diene);ruthenium(2+)
CID 22138507
bis(2-ethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 73411812
carbanide;bis(2-ethylcyclopenta-1,3-diene);hafnium(4+)
CID 140501181
bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);difluoride
CID 87203276
2-ethylcyclopenta-1,3-diene;methanone;tungsten
CID 173030270
cyclopenta-1,3-diene;hydride;2-methylcyclopenta-1,3-diene;zirconium(2+)
CID 173138312
carbanide;2-ethylcyclopenta-1,3-diene;nitroxyl anion;tungsten
CID 87198937
cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-yl-diethyl-methylsilane;nickel(2+)
CID 173082576
bis(cyclopenta-1,3-diene);zirconium(2+);dihydrobromide
CID 87133398

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+) (CID 18431344) is cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+) is CCC1=[C-]CC=C1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is JKCIRPDTZPUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.C5H5.Zr/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3,5H,2,4H2,1H3;1-3H,4H2;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+)?
cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 249.47 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 18431344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).