1,3-dimethylcyclopenta-1,3-diene;zirconium

C7H9Zr- — CID 174377210

IUPAC1,3-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=[C-]CC(C)=C1.[Zr]
InChIInChI=1S/C7H9.Zr/c1-6-3-4-7(2)5-6;/h5H,3H2,1-2H3;/q-1;
InChIKeyPAEKHOJRZZCVIM-UHFFFAOYSA-N
MW184.37 g/mol
LogP2.08
Rot. Bonds

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

1,3-dimethylcyclopenta-1,3-diene;zirconium (PubChem CID 174377210) has the molecular formula C7H9Zr- and a molecular weight of 184.37 g/mol. Its IUPAC name is 1,3-dimethylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name1,3-dimethylcyclopenta-1,3-diene;zirconium
PubChem CID174377210
Molecular FormulaC7H9Zr-
Molecular Weight184.37 g/mol
Exact Mass182.98
IUPAC Name1,3-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=[C-]CC(C)=C1.[Zr]
InChIInChI=1S/C7H9.Zr/c1-6-3-4-7(2)5-6;/h5H,3H2,1-2H3;/q-1;
InChIKeyPAEKHOJRZZCVIM-UHFFFAOYSA-N
XLogP2.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.37
LogP ≤ 52.08
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-dimethylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 1,3-dimethylcyclopenta-1,3-diene;zirconium (CID 174377210) is 1,3-dimethylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 1,3-dimethylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 1,3-dimethylcyclopenta-1,3-diene;zirconium is CC1=[C-]CC(C)=C1.[Zr].
What is the InChIKey of 1,3-dimethylcyclopenta-1,3-diene;zirconium?
The InChIKey is PAEKHOJRZZCVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.Zr/c1-6-3-4-7(2)5-6;/h5H,3H2,1-2H3;/q-1;.
What are the key properties of 1,3-dimethylcyclopenta-1,3-diene;zirconium?
1,3-dimethylcyclopenta-1,3-diene;zirconium has a molecular weight of 184.37 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 174377210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).