3-acetamido-2,4,6-triiodobenzoic acid

C9H6I3NO3 — CID 6806

IUPAC3-acetamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
InChIKeyGNOGSFBXBWBTIG-UHFFFAOYSA-N
MW556.86 g/mol
LogP3.16
Rot. Bonds2

About 3-acetamido-2,4,6-triiodobenzoic acid

3-acetamido-2,4,6-triiodobenzoic acid (PubChem CID 6806) has the molecular formula C9H6I3NO3 and a molecular weight of 556.86 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodobenzoic acid
PubChem CID6806
Molecular FormulaC9H6I3NO3
Molecular Weight556.86 g/mol
Exact Mass556.75
IUPAC Name3-acetamido-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
InChIKeyGNOGSFBXBWBTIG-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.86
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diatrizoate
CID 2140
Adipiodon
CID 3739
Sodium Amidotrizoate
CID 23672589
Iodamide
CID 3723
Iothalamic Acid
CID 3737
N-acetylanthranilic acid
CID 6971
Metrizoic Acid
CID 2528
Iodoxamic Acid
CID 35740
Acetrizoate Sodium
CID 23665874
3'-Methylphthalanilic acid
CID 6821
3-Acetamidobenzoic acid
CID 48847
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-2,4,6-triiodobenzoic acid (CID 6806) is 3-acetamido-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodobenzoic acid?
The InChIKey is GNOGSFBXBWBTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-2,4,6-triiodobenzoic acid?
3-acetamido-2,4,6-triiodobenzoic acid has a molecular weight of 556.86 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 6806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).