5-propyl-1,2,4-oxadiazole-3-carbaldehyde

C6H8N2O2 — CID 115079136

IUPAC5-propyl-1,2,4-oxadiazole-3-carbaldehyde
SMILESCCCc1nc(C=O)no1
InChIInChI=1S/C6H8N2O2/c1-2-3-6-7-5(4-9)8-10-6/h4H,2-3H2,1H3
InChIKeyZYHCWBVXTWSJHE-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.83
Rot. Bonds3

About 5-propyl-1,2,4-oxadiazole-3-carbaldehyde

5-propyl-1,2,4-oxadiazole-3-carbaldehyde (PubChem CID 115079136) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 5-propyl-1,2,4-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propyl-1,2,4-oxadiazole-3-carbaldehyde
PubChem CID115079136
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name5-propyl-1,2,4-oxadiazole-3-carbaldehyde
SMILESCCCc1nc(C=O)no1
InChIInChI=1S/C6H8N2O2/c1-2-3-6-7-5(4-9)8-10-6/h4H,2-3H2,1H3
InChIKeyZYHCWBVXTWSJHE-UHFFFAOYSA-N
XLogP0.83
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-1,2,4-oxadiazole-3-carbaldehyde?
The IUPAC name of 5-propyl-1,2,4-oxadiazole-3-carbaldehyde (CID 115079136) is 5-propyl-1,2,4-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 5-propyl-1,2,4-oxadiazole-3-carbaldehyde?
The canonical SMILES for 5-propyl-1,2,4-oxadiazole-3-carbaldehyde is CCCc1nc(C=O)no1.
What is the InChIKey of 5-propyl-1,2,4-oxadiazole-3-carbaldehyde?
The InChIKey is ZYHCWBVXTWSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-3-6-7-5(4-9)8-10-6/h4H,2-3H2,1H3.
What are the key properties of 5-propyl-1,2,4-oxadiazole-3-carbaldehyde?
5-propyl-1,2,4-oxadiazole-3-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1,2,4-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 115079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).