2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid

C15H13BrO4 — CID 67299378

IUPAC2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid
SMILESBrc1ccc2cc1CO2.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O3.C7H5BrO/c1-11-7-4-2-6(3-5-7)8(9)10;8-7-2-1-6-3-5(7)4-9-6/h2-5H,1H3,(H,9,10);1-3H,4H2
InChIKeyLUMNQPJCCMWXHB-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.73
Rot. Bonds2

About 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid

2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid (PubChem CID 67299378) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid
PubChem CID67299378
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid
SMILESBrc1ccc2cc1CO2.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O3.C7H5BrO/c1-11-7-4-2-6(3-5-7)8(9)10;8-7-2-1-6-3-5(7)4-9-6/h2-5H,1H3,(H,9,10);1-3H,4H2
InChIKeyLUMNQPJCCMWXHB-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid?
The IUPAC name of 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid (CID 67299378) is 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid.
What is the SMILES notation for 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid?
The canonical SMILES for 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid is Brc1ccc2cc1CO2.COc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid?
The InChIKey is LUMNQPJCCMWXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H5BrO/c1-11-7-4-2-6(3-5-7)8(9)10;8-7-2-1-6-3-5(7)4-9-6/h2-5H,1H3,(H,9,10);1-3H,4H2.
What are the key properties of 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid?
2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-oxabicyclo[3.2.1]octa-1,3,5(8)-triene;4-methoxybenzoic acid is sourced from PubChem (CID 67299378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).