4,5-dibromo-9-oxabicyclo[6.1.0]nonane

C8H12Br2O — CID 13438314

IUPAC4,5-dibromo-9-oxabicyclo[6.1.0]nonane
SMILESBrC1CCC2OC2CCC1Br
InChIInChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2
InChIKeyFDVJISGFGLBDFP-UHFFFAOYSA-N
MW283.99 g/mol
LogP2.85
Rot. Bonds

About 4,5-dibromo-9-oxabicyclo[6.1.0]nonane

4,5-dibromo-9-oxabicyclo[6.1.0]nonane (PubChem CID 13438314) has the molecular formula C8H12Br2O and a molecular weight of 283.99 g/mol. Its IUPAC name is 4,5-dibromo-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name4,5-dibromo-9-oxabicyclo[6.1.0]nonane
PubChem CID13438314
Molecular FormulaC8H12Br2O
Molecular Weight283.99 g/mol
Exact Mass281.93
IUPAC Name4,5-dibromo-9-oxabicyclo[6.1.0]nonane
SMILESBrC1CCC2OC2CCC1Br
InChIInChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2
InChIKeyFDVJISGFGLBDFP-UHFFFAOYSA-N
XLogP2.85
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.99
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of 4,5-dibromo-9-oxabicyclo[6.1.0]nonane (CID 13438314) is 4,5-dibromo-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for 4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for 4,5-dibromo-9-oxabicyclo[6.1.0]nonane is BrC1CCC2OC2CCC1Br.
What is the InChIKey of 4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
The InChIKey is FDVJISGFGLBDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O/c9-5-1-3-7-8(11-7)4-2-6(5)10/h5-8H,1-4H2.
What are the key properties of 4,5-dibromo-9-oxabicyclo[6.1.0]nonane?
4,5-dibromo-9-oxabicyclo[6.1.0]nonane has a molecular weight of 283.99 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 13438314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).