4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile

C12H11N3O3 — CID 146082759

IUPAC4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile
SMILESCc1noc(=O)n1CCOc1ccc(C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-9-14-18-12(16)15(9)6-7-17-11-4-2-10(8-13)3-5-11/h2-5H,6-7H2,1H3
InChIKeyAJGYPGCDXXCFOU-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.10
Rot. Bonds4

About 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile

4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile (PubChem CID 146082759) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile
PubChem CID146082759
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile
SMILESCc1noc(=O)n1CCOc1ccc(C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-9-14-18-12(16)15(9)6-7-17-11-4-2-10(8-13)3-5-11/h2-5H,6-7H2,1H3
InChIKeyAJGYPGCDXXCFOU-UHFFFAOYSA-N
XLogP1.10
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
1-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-oxopyridine-3-carbonitrile
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4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
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4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
CID 60500512
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile (CID 146082759) is 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile is Cc1noc(=O)n1CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile?
The InChIKey is AJGYPGCDXXCFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-9-14-18-12(16)15(9)6-7-17-11-4-2-10(8-13)3-5-11/h2-5H,6-7H2,1H3.
What are the key properties of 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile?
4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile has a molecular weight of 245.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 146082759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).