3,5-diacetamido-2,4,6-triiodobenzoic acid

C11H9I3N2O4 — CID 2140

IUPAC3,5-diacetamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYVPYQUNUQOZFHG-UHFFFAOYSA-N
MW613.91 g/mol
LogP3.12
Rot. Bonds3

About 3,5-diacetamido-2,4,6-triiodobenzoic acid

3,5-diacetamido-2,4,6-triiodobenzoic acid (PubChem CID 2140) has the molecular formula C11H9I3N2O4 and a molecular weight of 613.91 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3,5-diacetamido-2,4,6-triiodobenzoic acid
PubChem CID2140
Molecular FormulaC11H9I3N2O4
Molecular Weight613.91 g/mol
Exact Mass613.77
IUPAC Name3,5-diacetamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyYVPYQUNUQOZFHG-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

Adipiodon
CID 3739
Sodium Amidotrizoate
CID 23672589
Iodamide
CID 3723
Acetrizoic Acid
CID 6806
Iothalamic Acid
CID 3737
Metrizoic Acid
CID 2528
Acetrizoate Sodium
CID 23665874
3-Acetamidobenzoic acid
CID 48847
Metrizoate Sodium
CID 23675747
3,5-Diamino-2,4,6-triiodobenzoic acid
CID 21680
3,5-Bis(acetylamino)benzoic acid
CID 49351
Iodipamide Sodium
CID 17478

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2,4,6-triiodobenzoic acid?
The IUPAC name of 3,5-diacetamido-2,4,6-triiodobenzoic acid (CID 2140) is 3,5-diacetamido-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3,5-diacetamido-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3,5-diacetamido-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3,5-diacetamido-2,4,6-triiodobenzoic acid?
The InChIKey is YVPYQUNUQOZFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3,5-diacetamido-2,4,6-triiodobenzoic acid?
3,5-diacetamido-2,4,6-triiodobenzoic acid has a molecular weight of 613.91 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 2140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).