4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane

C6H9BrO — CID 155821939

IUPAC4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane
SMILESCC12CC(Br)(CO1)C2
InChIInChI=1S/C6H9BrO/c1-5-2-6(7,3-5)4-8-5/h2-4H2,1H3
InChIKeyHIAITJCHNHTNGV-UHFFFAOYSA-N
MW177.04 g/mol
LogP1.70
Rot. Bonds

About 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane

4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane (PubChem CID 155821939) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane
PubChem CID155821939
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane
SMILESCC12CC(Br)(CO1)C2
InChIInChI=1S/C6H9BrO/c1-5-2-6(7,3-5)4-8-5/h2-4H2,1H3
InChIKeyHIAITJCHNHTNGV-UHFFFAOYSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane?
The IUPAC name of 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane (CID 155821939) is 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane is CC12CC(Br)(CO1)C2.
What is the InChIKey of 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane?
The InChIKey is HIAITJCHNHTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c1-5-2-6(7,3-5)4-8-5/h2-4H2,1H3.
What are the key properties of 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane?
4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane has a molecular weight of 177.04 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-2-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 155821939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).