2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile

C14H13Cl2N3O3 — CID 46879902

IUPAC2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile
SMILESCC(C)(C)c1nn(-c2cc(OCC#N)c(Cl)cc2Cl)c(=O)o1
InChIInChI=1S/C14H13Cl2N3O3/c1-14(2,3)12-18-19(13(20)22-12)10-7-11(21-5-4-17)9(16)6-8(10)15/h6-7H,5H2,1-3H3
InChIKeyIQWMUTFHGXREBR-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.33
Rot. Bonds3

About 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile

2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile (PubChem CID 46879902) has the molecular formula C14H13Cl2N3O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile
PubChem CID46879902
Molecular FormulaC14H13Cl2N3O3
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC Name2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile
SMILESCC(C)(C)c1nn(-c2cc(OCC#N)c(Cl)cc2Cl)c(=O)o1
InChIInChI=1S/C14H13Cl2N3O3/c1-14(2,3)12-18-19(13(20)22-12)10-7-11(21-5-4-17)9(16)6-8(10)15/h6-7H,5H2,1-3H3
InChIKeyIQWMUTFHGXREBR-UHFFFAOYSA-N
XLogP3.33
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile?
The IUPAC name of 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile (CID 46879902) is 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile?
The canonical SMILES for 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile is CC(C)(C)c1nn(-c2cc(OCC#N)c(Cl)cc2Cl)c(=O)o1.
What is the InChIKey of 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile?
The InChIKey is IQWMUTFHGXREBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3/c1-14(2,3)12-18-19(13(20)22-12)10-7-11(21-5-4-17)9(16)6-8(10)15/h6-7H,5H2,1-3H3.
What are the key properties of 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile?
2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile has a molecular weight of 342.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile is sourced from PubChem (CID 46879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).