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

C11H9N3O — CID 2463139

IUPAC2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCc1ccccc1-c1noc(CC#N)n1
InChIInChI=1S/C11H9N3O/c1-8-4-2-3-5-9(8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3
InChIKeyIVZIPKXZASMDLS-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.11
Rot. Bonds2

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

2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 2463139) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID2463139
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCc1ccccc1-c1noc(CC#N)n1
InChIInChI=1S/C11H9N3O/c1-8-4-2-3-5-9(8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3
InChIKeyIVZIPKXZASMDLS-UHFFFAOYSA-N
XLogP2.11
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (CID 2463139) is 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is Cc1ccccc1-c1noc(CC#N)n1.
What is the InChIKey of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is IVZIPKXZASMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-8-4-2-3-5-9(8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3.
What are the key properties of 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 199.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 2463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).