3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C13H13N3O — CID 113233905

IUPAC3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Cc1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C13H13N3O/c1-9(2)6-12-15-13(17-16-12)11-5-3-4-10(7-11)8-14/h3-5,7,9H,6H2,1-2H3
InChIKeyXIHFCIHXIPEFPF-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.81
Rot. Bonds3

About 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 113233905) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID113233905
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Cc1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C13H13N3O/c1-9(2)6-12-15-13(17-16-12)11-5-3-4-10(7-11)8-14/h3-5,7,9H,6H2,1-2H3
InChIKeyXIHFCIHXIPEFPF-UHFFFAOYSA-N
XLogP2.81
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677191
3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677257
3-(2-methylpropyl)benzonitrile
CID 19024755
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 113233905) is 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC(C)Cc1noc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is XIHFCIHXIPEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9(2)6-12-15-13(17-16-12)11-5-3-4-10(7-11)8-14/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 113233905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).