butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)

C10H17ClZr — CID 159097758

IUPACbutane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)
SMILESCCl.[CH2-]CCC.[Zr+2].c1cc[cH-]c1
InChIInChI=1S/C5H5.C4H9.CH3Cl.Zr/c1-2-4-5-3-1;1-3-4-2;1-2;/h1-5H;1,3-4H2,2H3;1H3;/q2*-1;;+2
InChIKeyKCWQHDAMIYCLSG-UHFFFAOYSA-N
MW263.92 g/mol
LogP3.88
Rot. Bonds1

About butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)

butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+) (PubChem CID 159097758) has the molecular formula C10H17ClZr and a molecular weight of 263.92 g/mol. Its IUPAC name is butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Namebutane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)
PubChem CID159097758
Molecular FormulaC10H17ClZr
Molecular Weight263.92 g/mol
Exact Mass262.01
IUPAC Namebutane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)
SMILESCCl.[CH2-]CCC.[Zr+2].c1cc[cH-]c1
InChIInChI=1S/C5H5.C4H9.CH3Cl.Zr/c1-2-4-5-3-1;1-3-4-2;1-2;/h1-5H;1,3-4H2,2H3;1H3;/q2*-1;;+2
InChIKeyKCWQHDAMIYCLSG-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.92
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+) (CID 159097758) is butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+) is CCl.[CH2-]CCC.[Zr+2].c1cc[cH-]c1.
What is the InChIKey of butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is KCWQHDAMIYCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C4H9.CH3Cl.Zr/c1-2-4-5-3-1;1-3-4-2;1-2;/h1-5H;1,3-4H2,2H3;1H3;/q2*-1;;+2.
What are the key properties of butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)?
butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 263.92 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 159097758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).