2,4,6-triiodo-3-methylbenzamide

C8H6I3NO — CID 175316367

IUPAC2,4,6-triiodo-3-methylbenzamide
SMILESCc1c(I)cc(I)c(C(N)=O)c1I
InChIInChI=1S/C8H6I3NO/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H2,12,13)
InChIKeyHTAFBXJFFAROFP-UHFFFAOYSA-N
MW512.85 g/mol
LogP2.91
Rot. Bonds1

About 2,4,6-triiodo-3-methylbenzamide

2,4,6-triiodo-3-methylbenzamide (PubChem CID 175316367) has the molecular formula C8H6I3NO and a molecular weight of 512.85 g/mol. Its IUPAC name is 2,4,6-triiodo-3-methylbenzamide.

Molecular Properties

Compound Name2,4,6-triiodo-3-methylbenzamide
PubChem CID175316367
Molecular FormulaC8H6I3NO
Molecular Weight512.85 g/mol
Exact Mass512.76
IUPAC Name2,4,6-triiodo-3-methylbenzamide
SMILESCc1c(I)cc(I)c(C(N)=O)c1I
InChIInChI=1S/C8H6I3NO/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H2,12,13)
InChIKeyHTAFBXJFFAROFP-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,6-triiodo-3-methylbenzamide 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 2,4,6-triiodo-3-methylbenzamide?
The IUPAC name of 2,4,6-triiodo-3-methylbenzamide (CID 175316367) is 2,4,6-triiodo-3-methylbenzamide.
What is the SMILES notation for 2,4,6-triiodo-3-methylbenzamide?
The canonical SMILES for 2,4,6-triiodo-3-methylbenzamide is Cc1c(I)cc(I)c(C(N)=O)c1I.
What is the InChIKey of 2,4,6-triiodo-3-methylbenzamide?
The InChIKey is HTAFBXJFFAROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6I3NO/c1-3-4(9)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H2,12,13).
What are the key properties of 2,4,6-triiodo-3-methylbenzamide?
2,4,6-triiodo-3-methylbenzamide has a molecular weight of 512.85 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3-methylbenzamide is sourced from PubChem (CID 175316367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).