2-bromo-9-oxabicyclo[4.2.1]nonane

C8H13BrO — CID 580511

IUPAC2-bromo-9-oxabicyclo[4.2.1]nonane
SMILESBrC1CCCC2CCC1O2
InChIInChI=1S/C8H13BrO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2
InChIKeyFJNOLISLBANQGS-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.48
Rot. Bonds

About 2-bromo-9-oxabicyclo[4.2.1]nonane

2-bromo-9-oxabicyclo[4.2.1]nonane (PubChem CID 580511) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 2-bromo-9-oxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name2-bromo-9-oxabicyclo[4.2.1]nonane
PubChem CID580511
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name2-bromo-9-oxabicyclo[4.2.1]nonane
SMILESBrC1CCCC2CCC1O2
InChIInChI=1S/C8H13BrO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2
InChIKeyFJNOLISLBANQGS-UHFFFAOYSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-oxabicyclo[4.2.1]nonane?
The IUPAC name of 2-bromo-9-oxabicyclo[4.2.1]nonane (CID 580511) is 2-bromo-9-oxabicyclo[4.2.1]nonane.
What is the SMILES notation for 2-bromo-9-oxabicyclo[4.2.1]nonane?
The canonical SMILES for 2-bromo-9-oxabicyclo[4.2.1]nonane is BrC1CCCC2CCC1O2.
What is the InChIKey of 2-bromo-9-oxabicyclo[4.2.1]nonane?
The InChIKey is FJNOLISLBANQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2.
What are the key properties of 2-bromo-9-oxabicyclo[4.2.1]nonane?
2-bromo-9-oxabicyclo[4.2.1]nonane has a molecular weight of 205.09 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-oxabicyclo[4.2.1]nonane is sourced from PubChem (CID 580511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).