5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C16H11BrO — CID 134861496

IUPAC5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1cc(-c2ccccc2)c2c(c1)C1C=CC2O1
InChIInChI=1S/C16H11BrO/c17-11-8-12(10-4-2-1-3-5-10)16-13(9-11)14-6-7-15(16)18-14/h1-9,14-15H
InChIKeySXFJPOFKFODVMI-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.80
Rot. Bonds1

About 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 134861496) has the molecular formula C16H11BrO and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID134861496
Molecular FormulaC16H11BrO
Molecular Weight299.17 g/mol
Exact Mass298.00
IUPAC Name5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1cc(-c2ccccc2)c2c(c1)C1C=CC2O1
InChIInChI=1S/C16H11BrO/c17-11-8-12(10-4-2-1-3-5-10)16-13(9-11)14-6-7-15(16)18-14/h1-9,14-15H
InChIKeySXFJPOFKFODVMI-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1,3-dihydro-2-benzofuran
CID 52988095
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
4-Bromo-11-oxatricyclo[6.2.1.0,2,7]undeca-2,4,6-triene
CID 90076640
1,4-Epoxynaphthalene, 6,7-dibromo-1,4-dihydro-
CID 3254947
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576526
(3Z)-3-[(4-bromophenyl)methylidene]-1-(trifluoromethyl)-1H-2-benzofuran
CID 135022521
4,5-Dibromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 15325925
5-Bromo-1,4-dihydro-1,4-epoxynaphthalene
CID 15710109
3,9-Dibromo-5,7-dihydrodibenzo[c,e]oxepine
CID 22316165
6-Bromo-1,4-dihydro-1,4-epoxynaphthalene
CID 71361578

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 134861496) is 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Brc1cc(-c2ccccc2)c2c(c1)C1C=CC2O1.
What is the InChIKey of 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is SXFJPOFKFODVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO/c17-11-8-12(10-4-2-1-3-5-10)16-13(9-11)14-6-7-15(16)18-14/h1-9,14-15H.
What are the key properties of 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 299.17 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 134861496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).