ethyl 4-bromo-1,2-oxazole-5-carboxylate

C6H6BrNO3 — CID 131592984

IUPACethyl 4-bromo-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1oncc1Br
InChIInChI=1S/C6H6BrNO3/c1-2-10-6(9)5-4(7)3-8-11-5/h3H,2H2,1H3
InChIKeyCVUTWUFGHYXWHE-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.61
Rot. Bonds2

About ethyl 4-bromo-1,2-oxazole-5-carboxylate

ethyl 4-bromo-1,2-oxazole-5-carboxylate (PubChem CID 131592984) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is ethyl 4-bromo-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1,2-oxazole-5-carboxylate
PubChem CID131592984
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Nameethyl 4-bromo-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1oncc1Br
InChIInChI=1S/C6H6BrNO3/c1-2-10-6(9)5-4(7)3-8-11-5/h3H,2H2,1H3
InChIKeyCVUTWUFGHYXWHE-UHFFFAOYSA-N
XLogP1.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1,2-oxazole-5-carboxylate (CID 131592984) is ethyl 4-bromo-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1,2-oxazole-5-carboxylate is CCOC(=O)c1oncc1Br.
What is the InChIKey of ethyl 4-bromo-1,2-oxazole-5-carboxylate?
The InChIKey is CVUTWUFGHYXWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-2-10-6(9)5-4(7)3-8-11-5/h3H,2H2,1H3.
What are the key properties of ethyl 4-bromo-1,2-oxazole-5-carboxylate?
ethyl 4-bromo-1,2-oxazole-5-carboxylate has a molecular weight of 220.02 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 131592984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).