3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C7H5BrO3 — CID 175134635

IUPAC3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)C2C=CC1O2
InChIInChI=1S/C7H5BrO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-4H,(H,9,10)
InChIKeyJSFDSQVHUQSODM-UHFFFAOYSA-N
MW217.02 g/mol
LogP1.06
Rot. Bonds1

About 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 175134635) has the molecular formula C7H5BrO3 and a molecular weight of 217.02 g/mol. Its IUPAC name is 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID175134635
Molecular FormulaC7H5BrO3
Molecular Weight217.02 g/mol
Exact Mass215.94
IUPAC Name3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)C2C=CC1O2
InChIInChI=1S/C7H5BrO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-4H,(H,9,10)
InChIKeyJSFDSQVHUQSODM-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 175134635) is 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is O=C(O)C1=C(Br)C2C=CC1O2.
What is the InChIKey of 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is JSFDSQVHUQSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 217.02 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 175134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).