4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C12H19N3O2 — CID 106526944

IUPAC4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(CC)c1noc(CC(C)CC#N)n1
InChIInChI=1S/C12H19N3O2/c1-4-10(16-5-2)12-14-11(17-15-12)8-9(3)6-7-13/h9-10H,4-6,8H2,1-3H3
InChIKeyIYEKTSOZKNTFKY-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.65
Rot. Bonds7

About 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106526944) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106526944
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(CC)c1noc(CC(C)CC#N)n1
InChIInChI=1S/C12H19N3O2/c1-4-10(16-5-2)12-14-11(17-15-12)8-9(3)6-7-13/h9-10H,4-6,8H2,1-3H3
InChIKeyIYEKTSOZKNTFKY-UHFFFAOYSA-N
XLogP2.65
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106527658
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 116704790
4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106527029
N-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116702156
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116702101
1-cyclopentyl-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116733127
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732531
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733200
(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900343
2-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 116702297

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106526944) is 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CCOC(CC)c1noc(CC(C)CC#N)n1.
What is the InChIKey of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is IYEKTSOZKNTFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-10(16-5-2)12-14-11(17-15-12)8-9(3)6-7-13/h9-10H,4-6,8H2,1-3H3.
What are the key properties of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 237.30 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106526944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).