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

C7H8BrNO3 — CID 66643698

IUPACethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)noc1C
InChIInChI=1S/C7H8BrNO3/c1-3-11-7(10)5-4(2)12-9-6(5)8/h3H2,1-2H3
InChIKeyLURPTDYVMCBBPQ-UHFFFAOYSA-N
MW234.05 g/mol
LogP1.92
Rot. Bonds2

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

ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 66643698) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID66643698
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Nameethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)noc1C
InChIInChI=1S/C7H8BrNO3/c1-3-11-7(10)5-4(2)12-9-6(5)8/h3H2,1-2H3
InChIKeyLURPTDYVMCBBPQ-UHFFFAOYSA-N
XLogP1.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate (CID 66643698) is ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(Br)noc1C.
What is the InChIKey of ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is LURPTDYVMCBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-3-11-7(10)5-4(2)12-9-6(5)8/h3H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 234.05 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 66643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).