cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride

C12H16Cl2O2Zr — CID 87993439

IUPACcyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride
SMILESCCOC1=CC[C-]=C1O.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C7H9O2.C5H5.2ClH.Zr/c1-2-9-7-5-3-4-6(7)8;1-2-4-5-3-1;;;/h5,8H,2-3H2,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyLWXRNPCWFDHEQM-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.70
Rot. Bonds2

About cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride

cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride (PubChem CID 87993439) has the molecular formula C12H16Cl2O2Zr and a molecular weight of 354.39 g/mol. Its IUPAC name is cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride
PubChem CID87993439
Molecular FormulaC12H16Cl2O2Zr
Molecular Weight354.39 g/mol
Exact Mass351.96
IUPAC Namecyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride
SMILESCCOC1=CC[C-]=C1O.Cl.Cl.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C7H9O2.C5H5.2ClH.Zr/c1-2-9-7-5-3-4-6(7)8;1-2-4-5-3-1;;;/h5,8H,2-3H2,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2
InChIKeyLWXRNPCWFDHEQM-UHFFFAOYSA-N
XLogP3.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.70
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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Related Compounds

CID 87993438
CID 87993438
CID 87993441
CID 87993441
CID 87993629
CID 87993629
CID 87993630
CID 87993630
CID 87994120
CID 87994120
CID 87994121
CID 87994121
CID 87994160
CID 87994160
CID 87994162
CID 87994162
CID 87994177
CID 87994177
CID 87994178
CID 87994178
CID 87994696
CID 87994696
CID 87994697
CID 87994697

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride (CID 87993439) is cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride is CCOC1=CC[C-]=C1O.Cl.Cl.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride?
The InChIKey is LWXRNPCWFDHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O2.C5H5.2ClH.Zr/c1-2-9-7-5-3-4-6(7)8;1-2-4-5-3-1;;;/h5,8H,2-3H2,1H3;1-3H,4H2;2*1H;/q2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride has a molecular weight of 354.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;5-ethoxycyclopenta-1,4-dien-1-ol;zirconium(2+);dihydrochloride is sourced from PubChem (CID 87993439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).