3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C15H9N3O2 — CID 136836017

IUPAC3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(C#Cc3ccccn3)cc2)no1
InChIInChI=1S/C15H9N3O2/c19-15-17-14(18-20-15)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10H,(H,17,18,19)
InChIKeyMYQYXSWXGSLRRL-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.82
Rot. Bonds1

About 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136836017) has the molecular formula C15H9N3O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136836017
Molecular FormulaC15H9N3O2
Molecular Weight263.26 g/mol
Exact Mass263.07
IUPAC Name3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(C#Cc3ccccn3)cc2)no1
InChIInChI=1S/C15H9N3O2/c19-15-17-14(18-20-15)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10H,(H,17,18,19)
InChIKeyMYQYXSWXGSLRRL-UHFFFAOYSA-N
XLogP1.82
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136836017) is 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(C#Cc3ccccn3)cc2)no1.
What is the InChIKey of 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MYQYXSWXGSLRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2/c19-15-17-14(18-20-15)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10H,(H,17,18,19).
What are the key properties of 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 263.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136836017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).