2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde

C8H12N2O2 — CID 115079152

IUPAC2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCC(C)Cc1nc(CC=O)no1
InChIInChI=1S/C8H12N2O2/c1-6(2)5-8-9-7(3-4-11)10-12-8/h4,6H,3,5H2,1-2H3
InChIKeyJCAXIXOLXUXWAK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.01
Rot. Bonds4

About 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde

2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (PubChem CID 115079152) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
PubChem CID115079152
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCC(C)Cc1nc(CC=O)no1
InChIInChI=1S/C8H12N2O2/c1-6(2)5-8-9-7(3-4-11)10-12-8/h4,6H,3,5H2,1-2H3
InChIKeyJCAXIXOLXUXWAK-UHFFFAOYSA-N
XLogP1.01
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 53211498
2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080406
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
3-methyl-5-(2-methylpropyl)-1,2,4-oxadiazole;propane
CID 171626644
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
2-[5-[(2-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078953
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60724943
(3S,6S)-1,3,6-trimethyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-2,5-dione
CID 166614739
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 47087536

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (CID 115079152) is 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is CC(C)Cc1nc(CC=O)no1.
What is the InChIKey of 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The InChIKey is JCAXIXOLXUXWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)5-8-9-7(3-4-11)10-12-8/h4,6H,3,5H2,1-2H3.
What are the key properties of 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde has a molecular weight of 168.20 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is sourced from PubChem (CID 115079152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).