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

C12H14IN3O — CID 112750134

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline
SMILESCC(C)(C)c1noc(-c2cc(N)cc(I)c2)n1
InChIInChI=1S/C12H14IN3O/c1-12(2,3)11-15-10(17-16-11)7-4-8(13)6-9(14)5-7/h4-6H,14H2,1-3H3
InChIKeyPCSRHQWUUFKRSI-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.22
Rot. Bonds1

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

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline (PubChem CID 112750134) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline
PubChem CID112750134
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline
SMILESCC(C)(C)c1noc(-c2cc(N)cc(I)c2)n1
InChIInChI=1S/C12H14IN3O/c1-12(2,3)11-15-10(17-16-11)7-4-8(13)6-9(14)5-7/h4-6H,14H2,1-3H3
InChIKeyPCSRHQWUUFKRSI-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline (CID 112750134) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline is CC(C)(C)c1noc(-c2cc(N)cc(I)c2)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline?
The InChIKey is PCSRHQWUUFKRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-12(2,3)11-15-10(17-16-11)7-4-8(13)6-9(14)5-7/h4-6H,14H2,1-3H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline has a molecular weight of 343.17 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-iodoaniline is sourced from PubChem (CID 112750134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).