1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C7H11BrO3 — CID 91623749

IUPAC1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CBr)(OC1)OC2
InChIInChI=1S/C7H11BrO3/c1-6-3-9-7(2-8,10-4-6)11-5-6/h2-5H2,1H3
InChIKeyCJTZCVVJHLZJPX-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.12
Rot. Bonds1

About 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 91623749) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID91623749
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CBr)(OC1)OC2
InChIInChI=1S/C7H11BrO3/c1-6-3-9-7(2-8,10-4-6)11-5-6/h2-5H2,1H3
InChIKeyCJTZCVVJHLZJPX-UHFFFAOYSA-N
XLogP1.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.12
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-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 91623749) is 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(CBr)(OC1)OC2.
What is the InChIKey of 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is CJTZCVVJHLZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-6-3-9-7(2-8,10-4-6)11-5-6/h2-5H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 223.07 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 91623749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).