2-bromo-1,3-oxazole-4-carboxylic acid

C4H2BrNO3 — CID 53399536

IUPAC2-bromo-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Br)n1
InChIInChI=1S/C4H2BrNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKeyOLHDAGXOANXUHG-UHFFFAOYSA-N
MW191.97 g/mol
LogP1.14
Rot. Bonds1

About 2-bromo-1,3-oxazole-4-carboxylic acid

2-bromo-1,3-oxazole-4-carboxylic acid (PubChem CID 53399536) has the molecular formula C4H2BrNO3 and a molecular weight of 191.97 g/mol. Its IUPAC name is 2-bromo-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-1,3-oxazole-4-carboxylic acid
PubChem CID53399536
Molecular FormulaC4H2BrNO3
Molecular Weight191.97 g/mol
Exact Mass190.92
IUPAC Name2-bromo-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Br)n1
InChIInChI=1S/C4H2BrNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKeyOLHDAGXOANXUHG-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

Analyze 2-bromo-1,3-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-bromo-1,3-oxazole-4-carboxylic acid (CID 53399536) is 2-bromo-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(Br)n1.
What is the InChIKey of 2-bromo-1,3-oxazole-4-carboxylic acid?
The InChIKey is OLHDAGXOANXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8).
What are the key properties of 2-bromo-1,3-oxazole-4-carboxylic acid?
2-bromo-1,3-oxazole-4-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 2-bromo-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 53399536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).