methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C8H9BrO4 — CID 142490088

IUPACmethyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2OC1CC2O
InChIInChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3
InChIKeyCQDVLGWMGVDHFS-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.34
Rot. Bonds1

About methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 142490088) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID142490088
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Namemethyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2OC1CC2O
InChIInChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3
InChIKeyCQDVLGWMGVDHFS-UHFFFAOYSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 142490088) is methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)C2OC1CC2O.
What is the InChIKey of methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is CQDVLGWMGVDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-12-8(11)5-4-2-3(10)7(13-4)6(5)9/h3-4,7,10H,2H2,1H3.
What are the key properties of methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 249.06 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-hydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142490088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).