5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole

C9H16N2O3 — CID 63772870

IUPAC5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CC)no1
InChIInChI=1S/C9H16N2O3/c1-4-7-10-8(14-11-7)9(12-5-2)13-6-3/h9H,4-6H2,1-3H3
InChIKeyJVTXSQAOCTZWRU-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.70
Rot. Bonds6

About 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole

5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole (PubChem CID 63772870) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
PubChem CID63772870
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CC)no1
InChIInChI=1S/C9H16N2O3/c1-4-7-10-8(14-11-7)9(12-5-2)13-6-3/h9H,4-6H2,1-3H3
InChIKeyJVTXSQAOCTZWRU-UHFFFAOYSA-N
XLogP1.70
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(diethoxymethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 55243254
5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103150936
5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 55243059
3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63771158
5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
CID 63771839
5-(diethoxymethyl)-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 79605448
5-[(2S)-butan-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 143984841
5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 63771999
5-(1-bromopropyl)-3-ethyl-1,2,4-oxadiazole
CID 62856708
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63773021
5-(diethoxymethyl)-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65390284

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole (CID 63772870) is 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole is CCOC(OCC)c1nc(CC)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole?
The InChIKey is JVTXSQAOCTZWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-7-10-8(14-11-7)9(12-5-2)13-6-3/h9H,4-6H2,1-3H3.
What are the key properties of 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole has a molecular weight of 200.24 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 63772870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).