1,2,4-oxadiazole-5-carbaldehyde

C3H2N2O2 — CID 28950993

IUPAC1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1ncno1
InChIInChI=1S/C3H2N2O2/c6-1-3-4-2-5-7-3/h1-2H
InChIKeyPNVGNXMMNYEIQK-UHFFFAOYSA-N
MW98.06 g/mol
LogP-0.12
Rot. Bonds1

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

1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 28950993) has the molecular formula C3H2N2O2 and a molecular weight of 98.06 g/mol. Its IUPAC name is 1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name1,2,4-oxadiazole-5-carbaldehyde
PubChem CID28950993
Molecular FormulaC3H2N2O2
Molecular Weight98.06 g/mol
Exact Mass98.01
IUPAC Name1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1ncno1
InChIInChI=1S/C3H2N2O2/c6-1-3-4-2-5-7-3/h1-2H
InChIKeyPNVGNXMMNYEIQK-UHFFFAOYSA-N
XLogP-0.12
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.06
LogP ≤ 5-0.12
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 1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 1,2,4-oxadiazole-5-carbaldehyde (CID 28950993) is 1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 1,2,4-oxadiazole-5-carbaldehyde is O=Cc1ncno1.
What is the InChIKey of 1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is PNVGNXMMNYEIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2/c6-1-3-4-2-5-7-3/h1-2H.
What are the key properties of 1,2,4-oxadiazole-5-carbaldehyde?
1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 98.06 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 28950993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).