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

C9H5I3NNaO3 — CID 23665874

IUPACsodium 3-acetamido-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C9H6I3NO3.Na/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);/q;+1/p-1
InChIKeyUCPVOMHRDXMAIZ-UHFFFAOYSA-M
MW578.85 g/mol
LogP-1.17
Rot. Bonds2

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

sodium 3-acetamido-2,4,6-triiodobenzoate (PubChem CID 23665874) has the molecular formula C9H5I3NNaO3 and a molecular weight of 578.85 g/mol. Its IUPAC name is sodium 3-acetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namesodium 3-acetamido-2,4,6-triiodobenzoate
PubChem CID23665874
Molecular FormulaC9H5I3NNaO3
Molecular Weight578.85 g/mol
Exact Mass578.73
IUPAC Namesodium 3-acetamido-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C9H6I3NO3.Na/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);/q;+1/p-1
InChIKeyUCPVOMHRDXMAIZ-UHFFFAOYSA-M
XLogP-1.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.85
LogP ≤ 5-1.17
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 sodium 3-acetamido-2,4,6-triiodobenzoate?
The IUPAC name of sodium 3-acetamido-2,4,6-triiodobenzoate (CID 23665874) is sodium 3-acetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for sodium 3-acetamido-2,4,6-triiodobenzoate?
The canonical SMILES for sodium 3-acetamido-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3-acetamido-2,4,6-triiodobenzoate?
The InChIKey is UCPVOMHRDXMAIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6I3NO3.Na/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);/q;+1/p-1.
What are the key properties of sodium 3-acetamido-2,4,6-triiodobenzoate?
sodium 3-acetamido-2,4,6-triiodobenzoate has a molecular weight of 578.85 g/mol, XLogP of -1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 23665874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).