3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid

C12H11I3N2O4 — CID 3032900

IUPAC3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid
SMILESCNC(=O)Cc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)17-11-9(14)5(3-6(19)16-2)8(13)7(10(11)15)12(20)21/h3H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPLROFPAIYINOGV-UHFFFAOYSA-N
MW627.94 g/mol
LogP2.45
Rot. Bonds4

About 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid

3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid (PubChem CID 3032900) has the molecular formula C12H11I3N2O4 and a molecular weight of 627.94 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid
PubChem CID3032900
Molecular FormulaC12H11I3N2O4
Molecular Weight627.94 g/mol
Exact Mass627.79
IUPAC Name3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid
SMILESCNC(=O)Cc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)17-11-9(14)5(3-6(19)16-2)8(13)7(10(11)15)12(20)21/h3H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPLROFPAIYINOGV-UHFFFAOYSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.94
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid (CID 3032900) is 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid is CNC(=O)Cc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid?
The InChIKey is PLROFPAIYINOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3N2O4/c1-4(18)17-11-9(14)5(3-6(19)16-2)8(13)7(10(11)15)12(20)21/h3H2,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid?
3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid has a molecular weight of 627.94 g/mol, XLogP of 2.45, 4 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-[2-(methylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 3032900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).