2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane

C11H11BrCl2O2 — CID 62805108

IUPAC2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
SMILESClc1ccc(C(Br)C2COCCO2)c(Cl)c1
InChIInChI=1S/C11H11BrCl2O2/c12-11(10-6-15-3-4-16-10)8-2-1-7(13)5-9(8)14/h1-2,5,10-11H,3-4,6H2
InChIKeyRYMQBMPPGNRICQ-UHFFFAOYSA-N
MW326.02 g/mol
LogP3.84
Rot. Bonds2

About 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane

2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane (PubChem CID 62805108) has the molecular formula C11H11BrCl2O2 and a molecular weight of 326.02 g/mol. Its IUPAC name is 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
PubChem CID62805108
Molecular FormulaC11H11BrCl2O2
Molecular Weight326.02 g/mol
Exact Mass323.93
IUPAC Name2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
SMILESClc1ccc(C(Br)C2COCCO2)c(Cl)c1
InChIInChI=1S/C11H11BrCl2O2/c12-11(10-6-15-3-4-16-10)8-2-1-7(13)5-9(8)14/h1-2,5,10-11H,3-4,6H2
InChIKeyRYMQBMPPGNRICQ-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.02
LogP ≤ 53.84
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-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane (CID 62805108) is 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane is Clc1ccc(C(Br)C2COCCO2)c(Cl)c1.
What is the InChIKey of 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane?
The InChIKey is RYMQBMPPGNRICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O2/c12-11(10-6-15-3-4-16-10)8-2-1-7(13)5-9(8)14/h1-2,5,10-11H,3-4,6H2.
What are the key properties of 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane?
2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane has a molecular weight of 326.02 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 62805108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).