3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C12H17N3O2 — CID 106526632

IUPAC3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(CC2CCOC2)no1
InChIInChI=1S/C12H17N3O2/c1-9(2-4-13)6-12-14-11(15-17-12)7-10-3-5-16-8-10/h9-10H,2-3,5-8H2,1H3
InChIKeyVEEPXOSMGRKZJJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.74
Rot. Bonds5

About 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106526632) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106526632
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(CC2CCOC2)no1
InChIInChI=1S/C12H17N3O2/c1-9(2-4-13)6-12-14-11(15-17-12)7-10-3-5-16-8-10/h9-10H,2-3,5-8H2,1H3
InChIKeyVEEPXOSMGRKZJJ-UHFFFAOYSA-N
XLogP1.74
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 113362300
1-[5-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077373
5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103985689
N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103985851
3-ethyl-5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazole
CID 131182892
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677117
3-(oxolan-3-ylmethyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 103987943
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-methyl-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527504
3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524922

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106526632) is 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC(CC#N)Cc1nc(CC2CCOC2)no1.
What is the InChIKey of 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is VEEPXOSMGRKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(2-4-13)6-12-14-11(15-17-12)7-10-3-5-16-8-10/h9-10H,2-3,5-8H2,1H3.
What are the key properties of 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 235.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106526632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).