2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

C12H14ClN3O — CID 29269319

IUPAC2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
SMILESCC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3O/c1-12(2,3)11-15-10(17-16-11)8-6-7(13)4-5-9(8)14/h4-6H,14H2,1-3H3
InChIKeyHXSWXMQNZRDLBJ-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.27
Rot. Bonds1

About 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline (PubChem CID 29269319) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
PubChem CID29269319
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
SMILESCC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3O/c1-12(2,3)11-15-10(17-16-11)8-6-7(13)4-5-9(8)14/h4-6H,14H2,1-3H3
InChIKeyHXSWXMQNZRDLBJ-UHFFFAOYSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline (CID 29269319) is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline is CC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The InChIKey is HXSWXMQNZRDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-12(2,3)11-15-10(17-16-11)8-6-7(13)4-5-9(8)14/h4-6H,14H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline has a molecular weight of 251.72 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline is sourced from PubChem (CID 29269319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).