3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde

C9H7N3O2 — CID 63770981

IUPAC3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(Cc2ccncc2)no1
InChIInChI=1S/C9H7N3O2/c13-6-9-11-8(12-14-9)5-7-1-3-10-4-2-7/h1-4,6H,5H2
InChIKeyFHDVSFDMVQVIQH-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.87
Rot. Bonds3

About 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde

3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 63770981) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID63770981
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(Cc2ccncc2)no1
InChIInChI=1S/C9H7N3O2/c13-6-9-11-8(12-14-9)5-7-1-3-10-4-2-7/h1-4,6H,5H2
InChIKeyFHDVSFDMVQVIQH-UHFFFAOYSA-N
XLogP0.87
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde (CID 63770981) is 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(Cc2ccncc2)no1.
What is the InChIKey of 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is FHDVSFDMVQVIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-6-9-11-8(12-14-9)5-7-1-3-10-4-2-7/h1-4,6H,5H2.
What are the key properties of 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 189.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 63770981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).