3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one

C12H15N3O2 — CID 115039447

IUPAC3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)n1c(-c2cccc(N)c2)noc1=O
InChIInChI=1S/C12H15N3O2/c1-12(2,3)15-10(14-17-11(15)16)8-5-4-6-9(13)7-8/h4-7H,13H2,1-3H3
InChIKeyYGAVMBOWGBJVCR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.84
Rot. Bonds1

About 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one

3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one (PubChem CID 115039447) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
PubChem CID115039447
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)n1c(-c2cccc(N)c2)noc1=O
InChIInChI=1S/C12H15N3O2/c1-12(2,3)15-10(14-17-11(15)16)8-5-4-6-9(13)7-8/h4-7H,13H2,1-3H3
InChIKeyYGAVMBOWGBJVCR-UHFFFAOYSA-N
XLogP1.84
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one (CID 115039447) is 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one is CC(C)(C)n1c(-c2cccc(N)c2)noc1=O.
What is the InChIKey of 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one?
The InChIKey is YGAVMBOWGBJVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)15-10(14-17-11(15)16)8-5-4-6-9(13)7-8/h4-7H,13H2,1-3H3.
What are the key properties of 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one?
3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 115039447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).