3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

C14H19N5O — CID 106524393

IUPAC3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H19N5O/c1-14(2)9(7-15)11(14)13-16-12(17-20-13)10-8-18-3-5-19(10)6-4-18/h9-11H,3-6,8H2,1-2H3
InChIKeyHRXKEYUFLBFNGK-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.01
Rot. Bonds2

About 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106524393) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106524393
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H19N5O/c1-14(2)9(7-15)11(14)13-16-12(17-20-13)10-8-18-3-5-19(10)6-4-18/h9-11H,3-6,8H2,1-2H3
InChIKeyHRXKEYUFLBFNGK-UHFFFAOYSA-N
XLogP1.01
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523519
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106527562
4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 79960000
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526048
3-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526843
2,2-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525220
3-(3-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106525830
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524526
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540143
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106524398
2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82764121
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524742

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106524393) is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is HRXKEYUFLBFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-14(2)9(7-15)11(14)13-16-12(17-20-13)10-8-18-3-5-19(10)6-4-18/h9-11H,3-6,8H2,1-2H3.
What are the key properties of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106524393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).