3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid

C12H11I3N2O4 — CID 2528

IUPAC3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
InChIKeyGGGDNPWHMNJRFN-UHFFFAOYSA-N
MW627.94 g/mol
LogP3.14
Rot. Bonds3

About 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid (PubChem CID 2528) has the molecular formula C12H11I3N2O4 and a molecular weight of 627.94 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
PubChem CID2528
Molecular FormulaC12H11I3N2O4
Molecular Weight627.94 g/mol
Exact Mass627.79
IUPAC Name3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
InChIKeyGGGDNPWHMNJRFN-UHFFFAOYSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.94
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
Acetrizoic Acid
CID 6806
Iothalamic Acid
CID 3737
Ioxitalamic Acid
CID 34536
Acetrizoate Sodium
CID 23665874
Iothalamate Sodium
CID 23667529
Metrizoate Sodium
CID 23675747
Metrizoate Meglumine
CID 10056264
3,5-Bis(acetylamino)benzoic acid
CID 49351

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid (CID 2528) is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid is CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid?
The InChIKey is GGGDNPWHMNJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21).
What are the key properties of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid?
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid has a molecular weight of 627.94 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 2528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).