3-penta-1,3-dien-3-yl-1,2,4-oxadiazole

C7H8N2O — CID 123690413

IUPAC3-penta-1,3-dien-3-yl-1,2,4-oxadiazole
SMILESC=CC(=CC)c1ncon1
InChIInChI=1S/C7H8N2O/c1-3-6(4-2)7-8-5-10-9-7/h3-5H,1H2,2H3
InChIKeyUTVDALUEBKQCRY-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.66
Rot. Bonds2

About 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole

3-penta-1,3-dien-3-yl-1,2,4-oxadiazole (PubChem CID 123690413) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-penta-1,3-dien-3-yl-1,2,4-oxadiazole
PubChem CID123690413
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name3-penta-1,3-dien-3-yl-1,2,4-oxadiazole
SMILESC=CC(=CC)c1ncon1
InChIInChI=1S/C7H8N2O/c1-3-6(4-2)7-8-5-10-9-7/h3-5H,1H2,2H3
InChIKeyUTVDALUEBKQCRY-UHFFFAOYSA-N
XLogP1.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole (CID 123690413) is 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole is C=CC(=CC)c1ncon1.
What is the InChIKey of 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole?
The InChIKey is UTVDALUEBKQCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-3-6(4-2)7-8-5-10-9-7/h3-5H,1H2,2H3.
What are the key properties of 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole?
3-penta-1,3-dien-3-yl-1,2,4-oxadiazole has a molecular weight of 136.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-penta-1,3-dien-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 123690413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).