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

C11H9I3N2O4 — CID 3737

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IUPAC3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=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)
InChIKeyUXIGWFXRQKWHHA-UHFFFAOYSA-N
MW613.91 g/mol
LogP2.52
Rot. Bonds3

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

3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid (PubChem CID 3737) has the molecular formula C11H9I3N2O4 and a molecular weight of 613.91 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
PubChem CID3737
Molecular FormulaC11H9I3N2O4
Molecular Weight613.91 g/mol
Exact Mass613.77
IUPAC Name3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=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)
InChIKeyUXIGWFXRQKWHHA-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.91
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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Related Compounds

Diatrizoate
CID 2140
Ioxaglic Acid
CID 3742
Iodamide
CID 3723
Acetrizoic Acid
CID 6806
Metrizoic Acid
CID 2528
Iothalamate Meglumine
CID 656642
Ioxitalamic Acid
CID 34536
Iocarmic Acid
CID 25229
Iothalamate Sodium
CID 23667529
Metrizoate Sodium
CID 23675747
D-Glucitol, 1-deoxy-1-(methylamino)-, 3-(acetylamino)-5-((acetylamino)methyl)-2,4,6-triiodobenzoate (1:1)
CID 29182
D-Glucitol, 1-deoxy-1-(methylamino)-, 3-(acetylamino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodobenzoate (1:1)
CID 23620195

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
The IUPAC name of 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid (CID 3737) is 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid is CNC(=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-(methylcarbamoyl)benzoic acid?
The InChIKey is UXIGWFXRQKWHHA-UHFFFAOYSA-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).
What are the key properties of 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid has a molecular weight of 613.91 g/mol, XLogP of 2.52, 3 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-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 3737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).