methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C9H11BrO4 — CID 142490154

IUPACmethyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2CC(OC)C1O2
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3
InChIKeyAKKQAEHMYOIPOG-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.99
Rot. Bonds2

About methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 142490154) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID142490154
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Namemethyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2CC(OC)C1O2
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3
InChIKeyAKKQAEHMYOIPOG-UHFFFAOYSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 142490154) is methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)C2CC(OC)C1O2.
What is the InChIKey of methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is AKKQAEHMYOIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-12-5-3-4-7(10)6(8(5)14-4)9(11)13-2/h4-5,8H,3H2,1-2H3.
What are the key properties of methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 263.09 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142490154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).