methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate

C7H6BrNO4 — CID 174992892

IUPACmethyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(Br)C=O)n1
InChIInChI=1S/C7H6BrNO4/c1-12-7(11)5-3-13-6(9-5)4(8)2-10/h2-4H,1H3
InChIKeyJQUKZYDCPTYQCF-UHFFFAOYSA-N
MW248.03 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate

methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate (PubChem CID 174992892) has the molecular formula C7H6BrNO4 and a molecular weight of 248.03 g/mol. Its IUPAC name is methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate
PubChem CID174992892
Molecular FormulaC7H6BrNO4
Molecular Weight248.03 g/mol
Exact Mass246.95
IUPAC Namemethyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(Br)C=O)n1
InChIInChI=1S/C7H6BrNO4/c1-12-7(11)5-3-13-6(9-5)4(8)2-10/h2-4H,1H3
InChIKeyJQUKZYDCPTYQCF-UHFFFAOYSA-N
XLogP1.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate (CID 174992892) is methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(Br)C=O)n1.
What is the InChIKey of methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is JQUKZYDCPTYQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4/c1-12-7(11)5-3-13-6(9-5)4(8)2-10/h2-4H,1H3.
What are the key properties of methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate?
methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 248.03 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromo-2-oxoethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 174992892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).