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

C9H8IN3O — CID 61323759

IUPAC[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C9H8IN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2
InChIKeyDDJPFOUMCJFMLZ-UHFFFAOYSA-N
MW301.09 g/mol
LogP1.80
Rot. Bonds2

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

[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 61323759) has the molecular formula C9H8IN3O and a molecular weight of 301.09 g/mol. Its IUPAC name is [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID61323759
Molecular FormulaC9H8IN3O
Molecular Weight301.09 g/mol
Exact Mass300.97
IUPAC Name[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C9H8IN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2
InChIKeyDDJPFOUMCJFMLZ-UHFFFAOYSA-N
XLogP1.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 61323759) is [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine is NCc1noc(-c2ccc(I)cc2)n1.
What is the InChIKey of [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is DDJPFOUMCJFMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2.
What are the key properties of [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 301.09 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 61323759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).