4-bromo-1,2-oxazole-5-carboxylic acid

C4H2BrNO3 — CID 23006251

IUPAC4-bromo-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1oncc1Br
InChIInChI=1S/C4H2BrNO3/c5-2-1-6-9-3(2)4(7)8/h1H,(H,7,8)
InChIKeyUMTKQJBOZAQILA-UHFFFAOYSA-N
MW191.97 g/mol
LogP1.14
Rot. Bonds1

About 4-bromo-1,2-oxazole-5-carboxylic acid

4-bromo-1,2-oxazole-5-carboxylic acid (PubChem CID 23006251) has the molecular formula C4H2BrNO3 and a molecular weight of 191.97 g/mol. Its IUPAC name is 4-bromo-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1,2-oxazole-5-carboxylic acid
PubChem CID23006251
Molecular FormulaC4H2BrNO3
Molecular Weight191.97 g/mol
Exact Mass190.92
IUPAC Name4-bromo-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1oncc1Br
InChIInChI=1S/C4H2BrNO3/c5-2-1-6-9-3(2)4(7)8/h1H,(H,7,8)
InChIKeyUMTKQJBOZAQILA-UHFFFAOYSA-N
XLogP1.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.97
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1,2-oxazole-5-carboxylic acid (CID 23006251) is 4-bromo-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1,2-oxazole-5-carboxylic acid is O=C(O)c1oncc1Br.
What is the InChIKey of 4-bromo-1,2-oxazole-5-carboxylic acid?
The InChIKey is UMTKQJBOZAQILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO3/c5-2-1-6-9-3(2)4(7)8/h1H,(H,7,8).
What are the key properties of 4-bromo-1,2-oxazole-5-carboxylic acid?
4-bromo-1,2-oxazole-5-carboxylic acid has a molecular weight of 191.97 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 23006251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).