2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane

C7H12Cl2O2 — CID 44595615

IUPAC2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane
SMILESClCCC1(CCl)OCCCO1
InChIInChI=1S/C7H12Cl2O2/c8-3-2-7(6-9)10-4-1-5-11-7/h1-6H2
InChIKeyGWZLHTOGLDDHDZ-UHFFFAOYSA-N
MW199.08 g/mol
LogP1.99
Rot. Bonds3

About 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane

2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane (PubChem CID 44595615) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane
PubChem CID44595615
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane
SMILESClCCC1(CCl)OCCCO1
InChIInChI=1S/C7H12Cl2O2/c8-3-2-7(6-9)10-4-1-5-11-7/h1-6H2
InChIKeyGWZLHTOGLDDHDZ-UHFFFAOYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane?
The IUPAC name of 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane (CID 44595615) is 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane.
What is the SMILES notation for 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane?
The canonical SMILES for 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane is ClCCC1(CCl)OCCCO1.
What is the InChIKey of 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane?
The InChIKey is GWZLHTOGLDDHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c8-3-2-7(6-9)10-4-1-5-11-7/h1-6H2.
What are the key properties of 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane?
2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane has a molecular weight of 199.08 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-(chloromethyl)-1,3-dioxane is sourced from PubChem (CID 44595615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).