4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H10IN3O — CID 44560733

IUPAC4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1
InChIInChI=1S/C14H10IN3O/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H,16H2
InChIKeyFQPAQISAGHRKKG-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.59
Rot. Bonds2

About 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline

4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 44560733) has the molecular formula C14H10IN3O and a molecular weight of 363.16 g/mol. Its IUPAC name is 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID44560733
Molecular FormulaC14H10IN3O
Molecular Weight363.16 g/mol
Exact Mass362.99
IUPAC Name4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1
InChIInChI=1S/C14H10IN3O/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H,16H2
InChIKeyFQPAQISAGHRKKG-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.59
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 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 44560733) is 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc(I)cc3)no2)cc1.
What is the InChIKey of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is FQPAQISAGHRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H,16H2.
What are the key properties of 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 363.16 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 44560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).