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

C7H8BrNO3 — CID 53404658

IUPACethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1CBr
InChIInChI=1S/C7H8BrNO3/c1-2-11-7(10)6-5(3-8)9-4-12-6/h4H,2-3H2,1H3
InChIKeyVFIOWZYROYPJEZ-UHFFFAOYSA-N
MW234.05 g/mol
LogP1.75
Rot. Bonds3

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

ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate (PubChem CID 53404658) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate
PubChem CID53404658
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Nameethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1CBr
InChIInChI=1S/C7H8BrNO3/c1-2-11-7(10)6-5(3-8)9-4-12-6/h4H,2-3H2,1H3
InChIKeyVFIOWZYROYPJEZ-UHFFFAOYSA-N
XLogP1.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 51.75
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 4-(bromomethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate (CID 53404658) is ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1ocnc1CBr.
What is the InChIKey of ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is VFIOWZYROYPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-2-11-7(10)6-5(3-8)9-4-12-6/h4H,2-3H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 234.05 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 53404658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).