3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile

C14H23N3O2 — CID 106527319

IUPAC3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(C(OC)C(C)C)no1
InChIInChI=1S/C14H23N3O2/c1-6-14(4,7-8-15)9-11-16-13(17-19-11)12(18-5)10(2)3/h10,12H,6-7,9H2,1-5H3
InChIKeyIROCSBIZSHWDFL-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.29
Rot. Bonds7

About 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile

3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (PubChem CID 106527319) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.

Molecular Properties

Compound Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
PubChem CID106527319
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(C(OC)C(C)C)no1
InChIInChI=1S/C14H23N3O2/c1-6-14(4,7-8-15)9-11-16-13(17-19-11)12(18-5)10(2)3/h10,12H,6-7,9H2,1-5H3
InChIKeyIROCSBIZSHWDFL-UHFFFAOYSA-N
XLogP3.29
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
CID 106527590
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
5-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 116702991
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
CID 106524410
3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523598
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116702947
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106524398
4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 116733339

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (CID 106527319) is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.
What is the SMILES notation for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The canonical SMILES for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is CCC(C)(CC#N)Cc1nc(C(OC)C(C)C)no1.
What is the InChIKey of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The InChIKey is IROCSBIZSHWDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-6-14(4,7-8-15)9-11-16-13(17-19-11)12(18-5)10(2)3/h10,12H,6-7,9H2,1-5H3.
What are the key properties of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile has a molecular weight of 265.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is sourced from PubChem (CID 106527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).