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

C6H6BrNO3 — CID 83910401

IUPAC3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(Br)c1C(=O)O
InChIInChI=1S/C6H6BrNO3/c1-2-3-4(6(9)10)5(7)8-11-3/h2H2,1H3,(H,9,10)
InChIKeyYBVDJDYKEVXNTH-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.70
Rot. Bonds2

About 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid

3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid (PubChem CID 83910401) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid
PubChem CID83910401
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(Br)c1C(=O)O
InChIInChI=1S/C6H6BrNO3/c1-2-3-4(6(9)10)5(7)8-11-3/h2H2,1H3,(H,9,10)
InChIKeyYBVDJDYKEVXNTH-UHFFFAOYSA-N
XLogP1.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid (CID 83910401) is 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid is CCc1onc(Br)c1C(=O)O.
What is the InChIKey of 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is YBVDJDYKEVXNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-2-3-4(6(9)10)5(7)8-11-3/h2H2,1H3,(H,9,10).
What are the key properties of 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid?
3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 220.02 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 83910401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).