3-acetamido-2,4,6-triiodobenzoate

C9H5I3NO3- — CID 4611060

IUPAC3-acetamido-2,4,6-triiodobenzoate
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)/p-1
InChIKeyGNOGSFBXBWBTIG-UHFFFAOYSA-M
MW555.86 g/mol
LogP1.82
Rot. Bonds2

About 3-acetamido-2,4,6-triiodobenzoate

3-acetamido-2,4,6-triiodobenzoate (PubChem CID 4611060) has the molecular formula C9H5I3NO3- and a molecular weight of 555.86 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodobenzoate
PubChem CID4611060
Molecular FormulaC9H5I3NO3-
Molecular Weight555.86 g/mol
Exact Mass555.74
IUPAC Name3-acetamido-2,4,6-triiodobenzoate
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)/p-1
InChIKeyGNOGSFBXBWBTIG-UHFFFAOYSA-M
XLogP1.82
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.86
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-triiodobenzoate?
The IUPAC name of 3-acetamido-2,4,6-triiodobenzoate (CID 4611060) is 3-acetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for 3-acetamido-2,4,6-triiodobenzoate?
The canonical SMILES for 3-acetamido-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodobenzoate?
The InChIKey is GNOGSFBXBWBTIG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-acetamido-2,4,6-triiodobenzoate?
3-acetamido-2,4,6-triiodobenzoate has a molecular weight of 555.86 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 4611060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).