3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C8H6Br2O2 — CID 71375417

IUPAC3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(O1)C(=O)C(Br)=C2Br
InChIInChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)6(11)5(9)7(8)10/h2-4H,1H3
InChIKeyDJIGFGZBJRACBR-UHFFFAOYSA-N
MW293.94 g/mol
LogP2.28
Rot. Bonds

About 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 71375417) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID71375417
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(O1)C(=O)C(Br)=C2Br
InChIInChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)6(11)5(9)7(8)10/h2-4H,1H3
InChIKeyDJIGFGZBJRACBR-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 52.28
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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Related Compounds

3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 118155005
(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 53247970
3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89223195
1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89241989
3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 169009484
(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 101125014
5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 86049786
9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
CID 11544552
5,5-difluoro-2-(2-methylphenyl)-2H-furan
CID 177420657
1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 134858980
CID 177429444
CID 177429444
5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
CID 71050942

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 71375417) is 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC12C=CC(O1)C(=O)C(Br)=C2Br.
What is the InChIKey of 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is DJIGFGZBJRACBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c1-8-3-2-4(12-8)6(11)5(9)7(8)10/h2-4H,1H3.
What are the key properties of 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 293.94 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 71375417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).