5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C11H8I3NO6 — CID 151942624

IUPAC5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCON(C(C)=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H8I3NO6/c1-3(16)15(21-2)9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20/h1-2H3,(H,17,18)(H,19,20)
InChIKeyTUZNQFMYTAQWAZ-UHFFFAOYSA-N
MW630.90 g/mol
LogP2.81
Rot. Bonds4

About 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 151942624) has the molecular formula C11H8I3NO6 and a molecular weight of 630.90 g/mol. Its IUPAC name is 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID151942624
Molecular FormulaC11H8I3NO6
Molecular Weight630.90 g/mol
Exact Mass630.75
IUPAC Name5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESCON(C(C)=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H8I3NO6/c1-3(16)15(21-2)9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20/h1-2H3,(H,17,18)(H,19,20)
InChIKeyTUZNQFMYTAQWAZ-UHFFFAOYSA-N
XLogP2.81
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.90
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 151942624) is 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid is CON(C(C)=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is TUZNQFMYTAQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I3NO6/c1-3(16)15(21-2)9-7(13)4(10(17)18)6(12)5(8(9)14)11(19)20/h1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 630.90 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151942624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).