cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride

C12H14Cl2O2Zr — CID 87993441

IUPACcyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride
SMILESOCCOC1=[C-]CC=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C7H9O2.C5H5.2ClH.Zr/c8-5-6-9-7-3-1-2-4-7;1-2-4-5-3-1;;;/h1,3,8H,2,5-6H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyHDXNVTRSWYUFRP-UHFFFAOYSA-L
MW352.37 g/mol
LogP-4.05
Rot. Bonds3

About cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride

cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride (PubChem CID 87993441) has the molecular formula C12H14Cl2O2Zr and a molecular weight of 352.37 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride
PubChem CID87993441
Molecular FormulaC12H14Cl2O2Zr
Molecular Weight352.37 g/mol
Exact Mass349.94
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride
SMILESOCCOC1=[C-]CC=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C7H9O2.C5H5.2ClH.Zr/c8-5-6-9-7-3-1-2-4-7;1-2-4-5-3-1;;;/h1,3,8H,2,5-6H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyHDXNVTRSWYUFRP-UHFFFAOYSA-L
XLogP-4.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-4.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride (CID 87993441) is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride is OCCOC1=[C-]CC=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride?
The InChIKey is HDXNVTRSWYUFRP-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H9O2.C5H5.2ClH.Zr/c8-5-6-9-7-3-1-2-4-7;1-2-4-5-3-1;;;/h1,3,8H,2,5-6H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride?
cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride has a molecular weight of 352.37 g/mol, XLogP of -4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yloxyethanol;zirconium(4+);dichloride is sourced from PubChem (CID 87993441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).