3-Ethoxycarbonyl-5-(4-cyanophenyl)-1,2,4-oxadiazole

HCID 19959148

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)c1noc(-c2ccc(C#N)cc2)n1
InChIKey: MOBLZPVZIRSDHK-UHFFFAOYSA-N
Molecular formula: C12H9N3O3
Average molar mass: 243.22 g/mol

Names & identifiers

Preferred name: 3-Ethoxycarbonyl-5-(4-cyanophenyl)-1,2,4-oxadiazole
IUPAC: ethyl 5-(4-cyanophenyl)-1,2,4-oxadiazole-3-carboxylate

Names & synonyms

SCHEMBL8825272MOBLZPVZIRSDHK-UHFFFAOYSA-NAKOS0126856453-ethoxycarbonyl-5-(4-cyanophenyl)-1,2,4-oxadiazole5-(4-cyanophenyl)-3-ethoxycarbonyl-1,2,4-oxadiazole

Database identifiers

PubChem CID: 19959148

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 89 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 344

Related reactions

4 records

New reaction record

HRID 54540As reactantuspto-grants-1997_04

HRID 54563As reactantuspto-grants-1997_04

HRID 306060As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1202610As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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