4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline

C11H12IN3O — CID 63111122

IUPAC4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCC(C)c1noc(-c2cc(I)ccc2N)n1
InChIInChI=1S/C11H12IN3O/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyXJBPGQRFLGMTBZ-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.05
Rot. Bonds2

About 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline

4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 63111122) has the molecular formula C11H12IN3O and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID63111122
Molecular FormulaC11H12IN3O
Molecular Weight329.14 g/mol
Exact Mass329.00
IUPAC Name4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCC(C)c1noc(-c2cc(I)ccc2N)n1
InChIInChI=1S/C11H12IN3O/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyXJBPGQRFLGMTBZ-UHFFFAOYSA-N
XLogP3.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.05
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-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline (CID 63111122) is 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline is CC(C)c1noc(-c2cc(I)ccc2N)n1.
What is the InChIKey of 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is XJBPGQRFLGMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3.
What are the key properties of 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 329.14 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 63111122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).