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

C9H11BrO4 — CID 142490074

IUPACmethyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2OC1CC2OC
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-6(9(11)13-2)7(10)8(5)14-4/h4-5,8H,3H2,1-2H3
InChIKeyKCWQSTZRJKNHOQ-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.99
Rot. Bonds2

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

methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 142490074) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID142490074
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Namemethyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2OC1CC2OC
InChIInChI=1S/C9H11BrO4/c1-12-5-3-4-6(9(11)13-2)7(10)8(5)14-4/h4-5,8H,3H2,1-2H3
InChIKeyKCWQSTZRJKNHOQ-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-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 142490074) is methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)C2OC1CC2OC.
What is the InChIKey of methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is KCWQSTZRJKNHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-12-5-3-4-6(9(11)13-2)7(10)8(5)14-4/h4-5,8H,3H2,1-2H3.
What are the key properties of methyl 3-bromo-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl 3-bromo-5-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-5-methoxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142490074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).