ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate

C8H10BrNO3 — CID 10014880

IUPACethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1CBr
InChIInChI=1S/C8H10BrNO3/c1-3-12-8(11)7-5(2)10-13-6(7)4-9/h3-4H2,1-2H3
InChIKeyYAZBZCVAONLBJW-UHFFFAOYSA-N
MW248.08 g/mol
LogP2.05
Rot. Bonds3

About ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate

ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 10014880) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID10014880
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Nameethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1CBr
InChIInChI=1S/C8H10BrNO3/c1-3-12-8(11)7-5(2)10-13-6(7)4-9/h3-4H2,1-2H3
InChIKeyYAZBZCVAONLBJW-UHFFFAOYSA-N
XLogP2.05
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate (CID 10014880) is ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1CBr.
What is the InChIKey of ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YAZBZCVAONLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c1-3-12-8(11)7-5(2)10-13-6(7)4-9/h3-4H2,1-2H3.
What are the key properties of ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 248.08 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10014880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).