4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C10H6Br2O — CID 3254947

IUPAC4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1cc2c(cc1Br)C1C=CC2O1
InChIInChI=1S/C10H6Br2O/c11-7-3-5-6(4-8(7)12)10-2-1-9(5)13-10/h1-4,9-10H
InChIKeyHFEYIRLVIARHFU-UHFFFAOYSA-N
MW301.97 g/mol
LogP3.89
Rot. Bonds

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

4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 3254947) has the molecular formula C10H6Br2O and a molecular weight of 301.97 g/mol. Its IUPAC name is 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID3254947
Molecular FormulaC10H6Br2O
Molecular Weight301.97 g/mol
Exact Mass299.88
IUPAC Name4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1cc2c(cc1Br)C1C=CC2O1
InChIInChI=1S/C10H6Br2O/c11-7-3-5-6(4-8(7)12)10-2-1-9(5)13-10/h1-4,9-10H
InChIKeyHFEYIRLVIARHFU-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.97
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 3254947) is 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Brc1cc2c(cc1Br)C1C=CC2O1.
What is the InChIKey of 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is HFEYIRLVIARHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2O/c11-7-3-5-6(4-8(7)12)10-2-1-9(5)13-10/h1-4,9-10H.
What are the key properties of 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 301.97 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 3254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).