fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C7H6BrFO3 — CID 144961081

IUPACfluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESO=C(OF)C1=C(Br)C2CCC1O2
InChIInChI=1S/C7H6BrFO3/c8-6-4-2-1-3(11-4)5(6)7(10)12-9/h3-4H,1-2H2
InChIKeyVWRXFQZVIJLCNB-UHFFFAOYSA-N
MW237.02 g/mol
LogP1.62
Rot. Bonds1

About fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 144961081) has the molecular formula C7H6BrFO3 and a molecular weight of 237.02 g/mol. Its IUPAC name is fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namefluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID144961081
Molecular FormulaC7H6BrFO3
Molecular Weight237.02 g/mol
Exact Mass235.95
IUPAC Namefluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESO=C(OF)C1=C(Br)C2CCC1O2
InChIInChI=1S/C7H6BrFO3/c8-6-4-2-1-3(11-4)5(6)7(10)12-9/h3-4H,1-2H2
InChIKeyVWRXFQZVIJLCNB-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.02
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 144961081) is fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is O=C(OF)C1=C(Br)C2CCC1O2.
What is the InChIKey of fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is VWRXFQZVIJLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO3/c8-6-4-2-1-3(11-4)5(6)7(10)12-9/h3-4H,1-2H2.
What are the key properties of fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 237.02 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 144961081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).