3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C9H9BrO2 — CID 118155005

IUPAC3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C(Br)C(=O)C2C=CC1(C)O2
InChIInChI=1S/C9H9BrO2/c1-5-7(10)8(11)6-3-4-9(5,2)12-6/h3-4,6H,1-2H3
InChIKeyATANXMRMPIXICJ-UHFFFAOYSA-N
MW229.07 g/mol
LogP1.95
Rot. Bonds

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

3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 118155005) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID118155005
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=C(Br)C(=O)C2C=CC1(C)O2
InChIInChI=1S/C9H9BrO2/c1-5-7(10)8(11)6-3-4-9(5,2)12-6/h3-4,6H,1-2H3
InChIKeyATANXMRMPIXICJ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 51.95
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-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 118155005) is 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC1=C(Br)C(=O)C2C=CC1(C)O2.
What is the InChIKey of 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is ATANXMRMPIXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-5-7(10)8(11)6-3-4-9(5,2)12-6/h3-4,6H,1-2H3.
What are the key properties of 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 229.07 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 118155005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).