1,3-diethylcyclopenta-1,3-diene;zirconium

C9H13Zr- — CID 174769441

IUPAC1,3-diethylcyclopenta-1,3-diene;zirconium
SMILESCCC1=[C-]C(CC)=CC1.[Zr]
InChIInChI=1S/C9H13.Zr/c1-3-8-5-6-9(4-2)7-8;/h5H,3-4,6H2,1-2H3;/q-1;
InChIKeyDDTZTGIJMHBNOJ-UHFFFAOYSA-N
MW212.43 g/mol
LogP2.86
Rot. Bonds2

About 1,3-diethylcyclopenta-1,3-diene;zirconium

1,3-diethylcyclopenta-1,3-diene;zirconium (PubChem CID 174769441) has the molecular formula C9H13Zr- and a molecular weight of 212.43 g/mol. Its IUPAC name is 1,3-diethylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name1,3-diethylcyclopenta-1,3-diene;zirconium
PubChem CID174769441
Molecular FormulaC9H13Zr-
Molecular Weight212.43 g/mol
Exact Mass211.01
IUPAC Name1,3-diethylcyclopenta-1,3-diene;zirconium
SMILESCCC1=[C-]C(CC)=CC1.[Zr]
InChIInChI=1S/C9H13.Zr/c1-3-8-5-6-9(4-2)7-8;/h5H,3-4,6H2,1-2H3;/q-1;
InChIKeyDDTZTGIJMHBNOJ-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.43
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 1,3-diethylcyclopenta-1,3-diene;zirconium (CID 174769441) is 1,3-diethylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 1,3-diethylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 1,3-diethylcyclopenta-1,3-diene;zirconium is CCC1=[C-]C(CC)=CC1.[Zr].
What is the InChIKey of 1,3-diethylcyclopenta-1,3-diene;zirconium?
The InChIKey is DDTZTGIJMHBNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.Zr/c1-3-8-5-6-9(4-2)7-8;/h5H,3-4,6H2,1-2H3;/q-1;.
What are the key properties of 1,3-diethylcyclopenta-1,3-diene;zirconium?
1,3-diethylcyclopenta-1,3-diene;zirconium has a molecular weight of 212.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 174769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).