About 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride (PubChem CID 175020191) has the molecular formula C9H14ClZr-
and a molecular weight of 248.89 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride.
Molecular Properties
| Compound Name | 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride |
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| PubChem CID | 175020191 |
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| Molecular Formula | C9H14ClZr- |
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| Molecular Weight | 248.89 g/mol |
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| Exact Mass | 246.98 |
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| IUPAC Name | 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride |
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| SMILES | CC(C)(C)C1=[C-]CC=C1.Cl.[Zr] |
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| InChI | InChI=1S/C9H13.ClH.Zr/c1-9(2,3)8-6-4-5-7-8;;/h4,6H,5H2,1-3H3;1H;/q-1;; |
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| InChIKey | XEEYGSBFOMGFQD-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 248.89 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride (CID 175020191) is 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride is CC(C)(C)C1=[C-]CC=C1.Cl.[Zr].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The InChIKey is XEEYGSBFOMGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.ClH.Zr/c1-9(2,3)8-6-4-5-7-8;;/h4,6H,5H2,1-3H3;1H;/q-1;;.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride has a molecular weight of 248.89 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride is sourced from PubChem (CID 175020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).