ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate

C8H10BrNO3 — CID 10857806

IUPACethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(CCBr)n1
InChIInChI=1S/C8H10BrNO3/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-4H2,1H3
InChIKeyDHCIJJRRTCZHGL-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate

ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate (PubChem CID 10857806) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate
PubChem CID10857806
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Nameethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(CCBr)n1
InChIInChI=1S/C8H10BrNO3/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-4H2,1H3
InChIKeyDHCIJJRRTCZHGL-UHFFFAOYSA-N
XLogP1.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyloxazole-4-carboxylic acid
CID 539404
Ethyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10402496
Ethyl 2-chlorooxazole-4-carboxylate
CID 2763184
Methyl 2-(chloromethyl)oxazole-4-carboxylate
CID 2763199
Methyl 2-methyl-1,3-oxazole-4-carboxylate
CID 10855551
2-Ethyl-1,3-oxazole-4-carboxylic acid
CID 21284955
2-Propyl-1,3-oxazole-4-carboxylic acid
CID 53403815
Ethyl 2-ethynyl-1,3-oxazole-4-carboxylate
CID 11194529
Ethyl 2-formyl-1,3-oxazole-4-carboxylate
CID 10583255
Methyl 2-bromomethyl-4-oxazolecarboxylate
CID 10955062
Ethyl 2-vinyloxazole-4-carboxylate
CID 11321177
2-(Propan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 14964878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate (CID 10857806) is ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(CCBr)n1.
What is the InChIKey of ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is DHCIJJRRTCZHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 248.08 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10857806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).