4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile

C12H11N3O — CID 103827449

IUPAC4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
SMILESCCc1noc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C12H11N3O/c1-3-11-14-12(16-15-11)10-5-4-9(7-13)6-8(10)2/h4-6H,3H2,1-2H3
InChIKeyKVYYSFZATUYAKB-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.48
Rot. Bonds2

About 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile (PubChem CID 103827449) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
PubChem CID103827449
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
SMILESCCc1noc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C12H11N3O/c1-3-11-14-12(16-15-11)10-5-4-9(7-13)6-8(10)2/h4-6H,3H2,1-2H3
InChIKeyKVYYSFZATUYAKB-UHFFFAOYSA-N
XLogP2.48
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile (CID 103827449) is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile is CCc1noc(-c2ccc(C#N)cc2C)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile?
The InChIKey is KVYYSFZATUYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-3-11-14-12(16-15-11)10-5-4-9(7-13)6-8(10)2/h4-6H,3H2,1-2H3.
What are the key properties of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile?
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile is sourced from PubChem (CID 103827449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).