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

C10H11BrO2 — CID 118155008

IUPAC3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=CC2OC1(C)C(C)=C(Br)C2=O
InChIInChI=1S/C10H11BrO2/c1-5-4-7-9(12)8(11)6(2)10(5,3)13-7/h4,7H,1-3H3
InChIKeyDSSDZIXOONFVKO-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.34
Rot. Bonds

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

3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 118155008) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID118155008
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC1=CC2OC1(C)C(C)=C(Br)C2=O
InChIInChI=1S/C10H11BrO2/c1-5-4-7-9(12)8(11)6(2)10(5,3)13-7/h4,7H,1-3H3
InChIKeyDSSDZIXOONFVKO-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.34
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-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 118155008) is 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC1=CC2OC1(C)C(C)=C(Br)C2=O.
What is the InChIKey of 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is DSSDZIXOONFVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-5-4-7-9(12)8(11)6(2)10(5,3)13-7/h4,7H,1-3H3.
What are the key properties of 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 243.10 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5,6-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 118155008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).