3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C11H8BrFO — CID 169009484

IUPAC3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC12C=CC(O1)c1cc(F)cc(Br)c12
InChIInChI=1S/C11H8BrFO/c1-11-3-2-9(14-11)7-4-6(13)5-8(12)10(7)11/h2-5,9H,1H3
InChIKeyIYBCHORXGOVHNX-UHFFFAOYSA-N
MW255.09 g/mol
LogP3.44
Rot. Bonds

About 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 169009484) has the molecular formula C11H8BrFO and a molecular weight of 255.09 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID169009484
Molecular FormulaC11H8BrFO
Molecular Weight255.09 g/mol
Exact Mass253.97
IUPAC Name3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC12C=CC(O1)c1cc(F)cc(Br)c12
InChIInChI=1S/C11H8BrFO/c1-11-3-2-9(14-11)7-4-6(13)5-8(12)10(7)11/h2-5,9H,1H3
InChIKeyIYBCHORXGOVHNX-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 169009484) is 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is CC12C=CC(O1)c1cc(F)cc(Br)c12.
What is the InChIKey of 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is IYBCHORXGOVHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO/c1-11-3-2-9(14-11)7-4-6(13)5-8(12)10(7)11/h2-5,9H,1H3.
What are the key properties of 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 255.09 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 169009484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).