ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate

C8H8BrNO4 — CID 2736373

IUPACethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)on1
InChIInChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
InChIKeyGUYZRQOTADGHII-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.43
Rot. Bonds4

About ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate

ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate (PubChem CID 2736373) has the molecular formula C8H8BrNO4 and a molecular weight of 262.06 g/mol. Its IUPAC name is ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
PubChem CID2736373
Molecular FormulaC8H8BrNO4
Molecular Weight262.06 g/mol
Exact Mass260.96
IUPAC Nameethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CBr)on1
InChIInChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
InChIKeyGUYZRQOTADGHII-UHFFFAOYSA-N
XLogP1.43
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate (CID 2736373) is ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(=O)CBr)on1.
What is the InChIKey of ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate?
The InChIKey is GUYZRQOTADGHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3.
What are the key properties of ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate has a molecular weight of 262.06 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2736373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).