cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride

C13H18Cl2Zr — CID 87137112

IUPACcyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride
SMILESC=[Zr+2].CC1=C(C)C[C-]=C1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C7H9.C5H5.CH2.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2
InChIKeyVRJAAPQFCJZLAI-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.20
Rot. Bonds

About cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride (PubChem CID 87137112) has the molecular formula C13H18Cl2Zr and a molecular weight of 336.42 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride
PubChem CID87137112
Molecular FormulaC13H18Cl2Zr
Molecular Weight336.42 g/mol
Exact Mass333.98
IUPAC Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride
SMILESC=[Zr+2].CC1=C(C)C[C-]=C1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C7H9.C5H5.CH2.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2
InChIKeyVRJAAPQFCJZLAI-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.20
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 cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride (CID 87137112) is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride is C=[Zr+2].CC1=C(C)C[C-]=C1.Cl.Cl.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride?
The InChIKey is VRJAAPQFCJZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.C5H5.CH2.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2.
What are the key properties of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride has a molecular weight of 336.42 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).