2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile

C9H13N3O2 — CID 106527167

IUPAC2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCCOC(C)(C)c1noc(CC#N)n1
InChIInChI=1S/C9H13N3O2/c1-4-13-9(2,3)8-11-7(5-6-10)14-12-8/h4-5H2,1-3H3
InChIKeyAXPRLTFLYGNJOB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile

2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 106527167) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID106527167
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCCOC(C)(C)c1noc(CC#N)n1
InChIInChI=1S/C9H13N3O2/c1-4-13-9(2,3)8-11-7(5-6-10)14-12-8/h4-5H2,1-3H3
InChIKeyAXPRLTFLYGNJOB-UHFFFAOYSA-N
XLogP1.41
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 58044391
3-(1,1-Difluoropropoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 68081667
5-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89981814
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 90124944
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole;ethane
CID 144307300
2-Methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527967
3-[3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527969
2-[3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106527971
2-Methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106528007
2-[3-(2,2,3,3-Tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 113845817
5-Tert-butyl-3-(propan-2-yloxymethyl)-1,2,4-oxadiazole
CID 21063833
3-(Methoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 22888302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile (CID 106527167) is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile is CCOC(C)(C)c1noc(CC#N)n1.
What is the InChIKey of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is AXPRLTFLYGNJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-13-9(2,3)8-11-7(5-6-10)14-12-8/h4-5H2,1-3H3.
What are the key properties of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 195.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 106527167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).