bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane

C12H15BrO3Zn — CID 133144683

IUPACbromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane
SMILES[Zn+]Br.[c-]1ccccc1OCCC1OCCCO1
InChIInChI=1S/C12H15O3.BrH.Zn/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12;;/h1-3,5,12H,4,7-10H2;1H;/q-1;;+2/p-1
InChIKeyCFKVTDGUIKURBF-UHFFFAOYSA-M
MW352.54 g/mol
LogP2.86
Rot. Bonds4

About bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane

bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane (PubChem CID 133144683) has the molecular formula C12H15BrO3Zn and a molecular weight of 352.54 g/mol. Its IUPAC name is bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane.

Molecular Properties

Compound Namebromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane
PubChem CID133144683
Molecular FormulaC12H15BrO3Zn
Molecular Weight352.54 g/mol
Exact Mass349.95
IUPAC Namebromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane
SMILES[Zn+]Br.[c-]1ccccc1OCCC1OCCCO1
InChIInChI=1S/C12H15O3.BrH.Zn/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12;;/h1-3,5,12H,4,7-10H2;1H;/q-1;;+2/p-1
InChIKeyCFKVTDGUIKURBF-UHFFFAOYSA-M
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane?
The IUPAC name of bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane (CID 133144683) is bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane.
What is the SMILES notation for bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane?
The canonical SMILES for bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane is [Zn+]Br.[c-]1ccccc1OCCC1OCCCO1.
What is the InChIKey of bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane?
The InChIKey is CFKVTDGUIKURBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15O3.BrH.Zn/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12;;/h1-3,5,12H,4,7-10H2;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane?
bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane has a molecular weight of 352.54 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-[2-(phenoxy)ethyl]-1,3-dioxane is sourced from PubChem (CID 133144683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).