5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline

C13H14IN3O — CID 112754175

IUPAC5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
SMILESNc1cc(-c2nc(CC3CCC3)no2)ccc1I
InChIInChI=1S/C13H14IN3O/c14-10-5-4-9(7-11(10)15)13-16-12(17-18-13)6-8-2-1-3-8/h4-5,7-8H,1-3,6,15H2
InChIKeySKXNKOJEJIRZEV-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.27
Rot. Bonds3

About 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline

5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline (PubChem CID 112754175) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline.

Molecular Properties

Compound Name5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
PubChem CID112754175
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
SMILESNc1cc(-c2nc(CC3CCC3)no2)ccc1I
InChIInChI=1S/C13H14IN3O/c14-10-5-4-9(7-11(10)15)13-16-12(17-18-13)6-8-2-1-3-8/h4-5,7-8H,1-3,6,15H2
InChIKeySKXNKOJEJIRZEV-UHFFFAOYSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.27
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'}

Analyze 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline?
The IUPAC name of 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline (CID 112754175) is 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline.
What is the SMILES notation for 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline?
The canonical SMILES for 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline is Nc1cc(-c2nc(CC3CCC3)no2)ccc1I.
What is the InChIKey of 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline?
The InChIKey is SKXNKOJEJIRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c14-10-5-4-9(7-11(10)15)13-16-12(17-18-13)6-8-2-1-3-8/h4-5,7-8H,1-3,6,15H2.
What are the key properties of 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline?
5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline has a molecular weight of 355.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline is sourced from PubChem (CID 112754175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).