3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid

C11H9I3N2O4 — CID 170996933

IUPAC3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
SMILES[2H]C([2H])([2H])NC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/i2D3
InChIKeyUXIGWFXRQKWHHA-BMSJAHLVSA-N
MW616.93 g/mol
LogP2.52
Rot. Bonds4

About 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid

3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid (PubChem CID 170996933) has the molecular formula C11H9I3N2O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
PubChem CID170996933
Molecular FormulaC11H9I3N2O4
Molecular Weight616.93 g/mol
Exact Mass616.79
IUPAC Name3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
SMILES[2H]C([2H])([2H])NC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/i2D3
InChIKeyUXIGWFXRQKWHHA-BMSJAHLVSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.93
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid?
The IUPAC name of 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid (CID 170996933) is 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid is [2H]C([2H])([2H])NC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid?
The InChIKey is UXIGWFXRQKWHHA-BMSJAHLVSA-N. The full InChI is InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/i2D3.
What are the key properties of 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid?
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid has a molecular weight of 616.93 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid is sourced from PubChem (CID 170996933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).