ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

C6H7ClN2O3 — CID 42605226

IUPACethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCl)n1
InChIInChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3
InChIKeyAUTFGCQEAOOQAR-UHFFFAOYSA-N
MW190.59 g/mol
LogP0.99
Rot. Bonds3

About ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 42605226) has the molecular formula C6H7ClN2O3 and a molecular weight of 190.59 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID42605226
Molecular FormulaC6H7ClN2O3
Molecular Weight190.59 g/mol
Exact Mass190.01
IUPAC Nameethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCl)n1
InChIInChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3
InChIKeyAUTFGCQEAOOQAR-UHFFFAOYSA-N
XLogP0.99
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.59
LogP ≤ 50.99
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-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate (CID 42605226) is ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CCl)n1.
What is the InChIKey of ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is AUTFGCQEAOOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 190.59 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 42605226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).