4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile

C12H11N3O — CID 90026926

IUPAC4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESCC(C)c1nnc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C12H11N3O/c1-8(2)11-14-15-12(16-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3
InChIKeyQJJALLDZNYFDJN-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.73
Rot. Bonds2

About 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile

4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 90026926) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID90026926
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESCC(C)c1nnc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C12H11N3O/c1-8(2)11-14-15-12(16-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3
InChIKeyQJJALLDZNYFDJN-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile (CID 90026926) is 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile is CC(C)c1nnc(-c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is QJJALLDZNYFDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8(2)11-14-15-12(16-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3.
What are the key properties of 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile?
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 90026926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).