3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one

C8H9BrO2 — CID 557094

IUPAC3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one
SMILESO=C1C(Br)CC2C=CCC1O2
InChIInChI=1S/C8H9BrO2/c9-6-4-5-2-1-3-7(11-5)8(6)10/h1-2,5-7H,3-4H2
InChIKeyCGTIAQLGRWNFSG-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.44
Rot. Bonds

About 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one

3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one (PubChem CID 557094) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one.

Molecular Properties

Compound Name3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one
PubChem CID557094
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one
SMILESO=C1C(Br)CC2C=CCC1O2
InChIInChI=1S/C8H9BrO2/c9-6-4-5-2-1-3-7(11-5)8(6)10/h1-2,5-7H,3-4H2
InChIKeyCGTIAQLGRWNFSG-UHFFFAOYSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one?
The IUPAC name of 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one (CID 557094) is 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one.
What is the SMILES notation for 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one?
The canonical SMILES for 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one is O=C1C(Br)CC2C=CCC1O2.
What is the InChIKey of 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one?
The InChIKey is CGTIAQLGRWNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-6-4-5-2-1-3-7(11-5)8(6)10/h1-2,5-7H,3-4H2.
What are the key properties of 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one?
3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one has a molecular weight of 217.06 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-oxabicyclo[3.3.1]non-6-en-2-one is sourced from PubChem (CID 557094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).