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

C8H9N3O3 — CID 106526587

IUPACethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC#N)n1
InChIInChI=1S/C8H9N3O3/c1-2-13-8(12)7-10-6(14-11-7)4-3-5-9/h2-4H2,1H3
InChIKeyVTRJDDWELNECMI-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 106526587) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID106526587
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Nameethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CCC#N)n1
InChIInChI=1S/C8H9N3O3/c1-2-13-8(12)7-10-6(14-11-7)4-3-5-9/h2-4H2,1H3
InChIKeyVTRJDDWELNECMI-UHFFFAOYSA-N
XLogP0.70
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379498
ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379501
ethyl 5-[2-(cyclopropylamino)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631568
ethyl 5-(2-phenoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379365
ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631652
ethyl 5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631472
ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631496
ethyl 5-(cyclobutyloxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 165484898
ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631734
ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631523
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 106526585
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate (CID 106526587) is ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CCC#N)n1.
What is the InChIKey of ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is VTRJDDWELNECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-2-13-8(12)7-10-6(14-11-7)4-3-5-9/h2-4H2,1H3.
What are the key properties of ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 195.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 106526587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).