6-bromo-2-oxabicyclo[3.2.1]octan-3-one

C7H9BrO2 — CID 130020329

IUPAC6-bromo-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CC(CC2Br)O1
InChIInChI=1S/C7H9BrO2/c8-6-3-5-1-4(6)2-7(9)10-5/h4-6H,1-3H2
InChIKeyPIHYVBOZNHXCKK-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.48
Rot. Bonds

About 6-bromo-2-oxabicyclo[3.2.1]octan-3-one

6-bromo-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 130020329) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 6-bromo-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name6-bromo-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID130020329
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name6-bromo-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CC(CC2Br)O1
InChIInChI=1S/C7H9BrO2/c8-6-3-5-1-4(6)2-7(9)10-5/h4-6H,1-3H2
InChIKeyPIHYVBOZNHXCKK-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-2-oxabicyclo[3.2.1]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 6-bromo-2-oxabicyclo[3.2.1]octan-3-one (CID 130020329) is 6-bromo-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 6-bromo-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 6-bromo-2-oxabicyclo[3.2.1]octan-3-one is O=C1CC2CC(CC2Br)O1.
What is the InChIKey of 6-bromo-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is PIHYVBOZNHXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c8-6-3-5-1-4(6)2-7(9)10-5/h4-6H,1-3H2.
What are the key properties of 6-bromo-2-oxabicyclo[3.2.1]octan-3-one?
6-bromo-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 205.05 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 130020329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).