1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde

C9H13N3O2 — CID 62654666

IUPAC1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2ncno2)CC1
InChIInChI=1S/C9H13N3O2/c13-6-8-1-3-12(4-2-8)5-9-10-7-11-14-9/h6-8H,1-5H2
InChIKeyBUNWPICITLEMDC-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.48
Rot. Bonds3

About 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde

1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde (PubChem CID 62654666) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde
PubChem CID62654666
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2ncno2)CC1
InChIInChI=1S/C9H13N3O2/c13-6-8-1-3-12(4-2-8)5-9-10-7-11-14-9/h6-8H,1-5H2
InChIKeyBUNWPICITLEMDC-UHFFFAOYSA-N
XLogP0.48
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.48
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 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde (CID 62654666) is 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde is O=CC1CCN(Cc2ncno2)CC1.
What is the InChIKey of 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde?
The InChIKey is BUNWPICITLEMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-6-8-1-3-12(4-2-8)5-9-10-7-11-14-9/h6-8H,1-5H2.
What are the key properties of 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde?
1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-5-ylmethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 62654666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).