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

C8H11N3O2 — CID 130694642

IUPAC2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESCC(C)Cc1noc(=O)n1CC#N
InChIInChI=1S/C8H11N3O2/c1-6(2)5-7-10-13-8(12)11(7)4-3-9/h6H,4-5H2,1-2H3
InChIKeyNCQAFYFUOOSISA-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.56
Rot. Bonds3

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

2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (PubChem CID 130694642) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
PubChem CID130694642
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESCC(C)Cc1noc(=O)n1CC#N
InChIInChI=1S/C8H11N3O2/c1-6(2)5-7-10-13-8(12)11(7)4-3-9/h6H,4-5H2,1-2H3
InChIKeyNCQAFYFUOOSISA-UHFFFAOYSA-N
XLogP0.56
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (CID 130694642) is 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is CC(C)Cc1noc(=O)n1CC#N.
What is the InChIKey of 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The InChIKey is NCQAFYFUOOSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6(2)5-7-10-13-8(12)11(7)4-3-9/h6H,4-5H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile has a molecular weight of 181.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is sourced from PubChem (CID 130694642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).