2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride

C9H9Cl2OZr- — CID 175334849

IUPAC2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride
SMILESCl.Cl.[C-]1=C(c2ccco2)C=CC1.[Zr]
InChIInChI=1S/C9H7O.2ClH.Zr/c1-2-5-8(4-1)9-6-3-7-10-9;;;/h1,3-4,6-7H,2H2;2*1H;/q-1;;;
InChIKeyVWETYKBDHMHSBQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.27
Rot. Bonds1

About 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride

2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride (PubChem CID 175334849) has the molecular formula C9H9Cl2OZr- and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride.

Molecular Properties

Compound Name2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride
PubChem CID175334849
Molecular FormulaC9H9Cl2OZr-
Molecular Weight295.30 g/mol
Exact Mass292.91
IUPAC Name2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride
SMILESCl.Cl.[C-]1=C(c2ccco2)C=CC1.[Zr]
InChIInChI=1S/C9H7O.2ClH.Zr/c1-2-5-8(4-1)9-6-3-7-10-9;;;/h1,3-4,6-7H,2H2;2*1H;/q-1;;;
InChIKeyVWETYKBDHMHSBQ-UHFFFAOYSA-N
XLogP3.27
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride?
The IUPAC name of 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride (CID 175334849) is 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride.
What is the SMILES notation for 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride?
The canonical SMILES for 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride is Cl.Cl.[C-]1=C(c2ccco2)C=CC1.[Zr].
What is the InChIKey of 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride?
The InChIKey is VWETYKBDHMHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7O.2ClH.Zr/c1-2-5-8(4-1)9-6-3-7-10-9;;;/h1,3-4,6-7H,2H2;2*1H;/q-1;;;.
What are the key properties of 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride?
2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride has a molecular weight of 295.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,4-dien-1-ylfuran;zirconium;dihydrochloride is sourced from PubChem (CID 175334849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).