3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C8H7BrO2 — CID 118155006

IUPAC3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(O1)C(=O)C(Br)=C2
InChIInChI=1S/C8H7BrO2/c1-8-3-2-6(11-8)7(10)5(9)4-8/h2-4,6H,1H3
InChIKeyFEKKILDANNNWNR-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.56
Rot. Bonds

About 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 118155006) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID118155006
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(O1)C(=O)C(Br)=C2
InChIInChI=1S/C8H7BrO2/c1-8-3-2-6(11-8)7(10)5(9)4-8/h2-4,6H,1H3
InChIKeyFEKKILDANNNWNR-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 118155006) is 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC12C=CC(O1)C(=O)C(Br)=C2.
What is the InChIKey of 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is FEKKILDANNNWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-8-3-2-6(11-8)7(10)5(9)4-8/h2-4,6H,1H3.
What are the key properties of 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 215.05 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 118155006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).