ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate

C8H8BrNO4 — CID 70451486

IUPACethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(Br)c1C(C)=O
InChIInChI=1S/C8H8BrNO4/c1-3-13-8(12)6-5(4(2)11)7(9)14-10-6/h3H2,1-2H3
InChIKeyUMTXMXHASVMIJV-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.82
Rot. Bonds3

About ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate

ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate (PubChem CID 70451486) has the molecular formula C8H8BrNO4 and a molecular weight of 262.06 g/mol. Its IUPAC name is ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate
PubChem CID70451486
Molecular FormulaC8H8BrNO4
Molecular Weight262.06 g/mol
Exact Mass260.96
IUPAC Nameethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(Br)c1C(C)=O
InChIInChI=1S/C8H8BrNO4/c1-3-13-8(12)6-5(4(2)11)7(9)14-10-6/h3H2,1-2H3
InChIKeyUMTXMXHASVMIJV-UHFFFAOYSA-N
XLogP1.82
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-bromo-5-ethyl-1,2-oxazole-3-carboxylate
CID 23006238
ethyl 4-acetyl-5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 11033486
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
ethyl 5-amino-4-ethyl-1,2-oxazole-3-carboxylate
CID 105441043
ethyl 5-amino-4-methyl-1,2-oxazole-3-carboxylate
CID 68805787
ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
CID 134129683
ethyl 5-amino-2-methyl-1,3-oxazole-4-carboxylate;ethyl 5-bromo-2-methyl-1,3-oxazole-4-carboxylate
CID 159620918
ethyl 4-(2-hydroxyethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 102317194
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 5-ethenyl-4-methyl-1,2-oxazole-3-carboxylate
CID 118511048
ethyl 4-amino-5-propan-2-yl-1,2-oxazole-3-carboxylate
CID 118956093
ethyl 5-amino-4-tert-butyl-1,2-oxazole-3-carboxylate
CID 105465922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate (CID 70451486) is ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(Br)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate?
The InChIKey is UMTXMXHASVMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4/c1-3-13-8(12)6-5(4(2)11)7(9)14-10-6/h3H2,1-2H3.
What are the key properties of ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate?
ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate has a molecular weight of 262.06 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 70451486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).