3-[(E)-but-2-enyl]-1,2,4-oxadiazole

C6H8N2O — CID 19825701

IUPAC3-[(E)-but-2-enyl]-1,2,4-oxadiazole
SMILESC/C=C/Cc1ncon1
InChIInChI=1S/C6H8N2O/c1-2-3-4-6-7-5-9-8-6/h2-3,5H,4H2,1H3/b3-2+
InChIKeyIBLUVKBJGMHKJC-NSCUHMNNSA-N
MW124.14 g/mol
LogP1.19
Rot. Bonds2

About 3-[(E)-but-2-enyl]-1,2,4-oxadiazole

3-[(E)-but-2-enyl]-1,2,4-oxadiazole (PubChem CID 19825701) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-1,2,4-oxadiazole
PubChem CID19825701
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-[(E)-but-2-enyl]-1,2,4-oxadiazole
SMILESC/C=C/Cc1ncon1
InChIInChI=1S/C6H8N2O/c1-2-3-4-6-7-5-9-8-6/h2-3,5H,4H2,1H3/b3-2+
InChIKeyIBLUVKBJGMHKJC-NSCUHMNNSA-N
XLogP1.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-but-2-enyl]-1,2,4-oxadiazole (CID 19825701) is 3-[(E)-but-2-enyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-but-2-enyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-but-2-enyl]-1,2,4-oxadiazole is C/C=C/Cc1ncon1.
What is the InChIKey of 3-[(E)-but-2-enyl]-1,2,4-oxadiazole?
The InChIKey is IBLUVKBJGMHKJC-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-3-4-6-7-5-9-8-6/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-1,2,4-oxadiazole?
3-[(E)-but-2-enyl]-1,2,4-oxadiazole has a molecular weight of 124.14 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19825701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).