1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride

C7H11Cl2Zr- — CID 87558961

IUPAC1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride
SMILESCC1=C(C)C[C-]=C1.Cl.Cl.[Zr]
InChIInChI=1S/C7H9.2ClH.Zr/c1-6-4-3-5-7(6)2;;;/h4H,5H2,1-2H3;2*1H;/q-1;;;
InChIKeyGXIACYAVKMWQFD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.93
Rot. Bonds

About 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride

1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride (PubChem CID 87558961) has the molecular formula C7H11Cl2Zr- and a molecular weight of 257.29 g/mol. Its IUPAC name is 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride.

Molecular Properties

Compound Name1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride
PubChem CID87558961
Molecular FormulaC7H11Cl2Zr-
Molecular Weight257.29 g/mol
Exact Mass254.93
IUPAC Name1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride
SMILESCC1=C(C)C[C-]=C1.Cl.Cl.[Zr]
InChIInChI=1S/C7H9.2ClH.Zr/c1-6-4-3-5-7(6)2;;;/h4H,5H2,1-2H3;2*1H;/q-1;;;
InChIKeyGXIACYAVKMWQFD-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.93
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 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride?
The IUPAC name of 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride (CID 87558961) is 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride.
What is the SMILES notation for 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride?
The canonical SMILES for 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride is CC1=C(C)C[C-]=C1.Cl.Cl.[Zr].
What is the InChIKey of 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride?
The InChIKey is GXIACYAVKMWQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.2ClH.Zr/c1-6-4-3-5-7(6)2;;;/h4H,5H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride?
1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride has a molecular weight of 257.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclopenta-1,3-diene;zirconium;dihydrochloride is sourced from PubChem (CID 87558961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).