2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde

C8H11N3O2 — CID 115077838

IUPAC2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
SMILESO=CCc1noc(C2CCCN2)n1
InChIInChI=1S/C8H11N3O2/c12-5-3-7-10-8(13-11-7)6-2-1-4-9-6/h5-6,9H,1-4H2
InChIKeyFZQKPGUFGWJRNB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.24
Rot. Bonds3

About 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde

2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde (PubChem CID 115077838) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
PubChem CID115077838
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
SMILESO=CCc1noc(C2CCCN2)n1
InChIInChI=1S/C8H11N3O2/c12-5-3-7-10-8(13-11-7)6-2-1-4-9-6/h5-6,9H,1-4H2
InChIKeyFZQKPGUFGWJRNB-UHFFFAOYSA-N
XLogP0.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
3-(cyclopropylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832637
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104900718
1-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 130991357
5-pyrrolidin-2-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115080912
1-[5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 130964669
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
5-piperidin-2-yl-1,2,4-oxadiazole-3-carbaldehyde
CID 115077969
3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882

Frequently Asked Questions

What is the IUPAC name of 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The IUPAC name of 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde (CID 115077838) is 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde is O=CCc1noc(C2CCCN2)n1.
What is the InChIKey of 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde?
The InChIKey is FZQKPGUFGWJRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-5-3-7-10-8(13-11-7)6-2-1-4-9-6/h5-6,9H,1-4H2.
What are the key properties of 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde?
2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde is sourced from PubChem (CID 115077838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).