1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane

C8H13BrO3 — CID 140619962

IUPAC1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCBr)(CO1)OC2
InChIInChI=1S/C8H13BrO3/c1-7-4-11-8(2-3-9,6-10-7)12-5-7/h2-6H2,1H3
InChIKeyOOTSMKLCXOHFMM-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.30
Rot. Bonds2

About 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane

1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane (PubChem CID 140619962) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
PubChem CID140619962
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCBr)(CO1)OC2
InChIInChI=1S/C8H13BrO3/c1-7-4-11-8(2-3-9,6-10-7)12-5-7/h2-6H2,1H3
InChIKeyOOTSMKLCXOHFMM-UHFFFAOYSA-N
XLogP1.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane (CID 140619962) is 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane is CC12COC(CCBr)(CO1)OC2.
What is the InChIKey of 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
The InChIKey is OOTSMKLCXOHFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-7-4-11-8(2-3-9,6-10-7)12-5-7/h2-6H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane?
1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane has a molecular weight of 237.09 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 140619962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).