3-acetamido-2,4,6-triiodo-5-methylbenzoic acid

C10H8I3NO3 — CID 20572487

IUPAC3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
SMILESCC(=O)Nc1c(I)c(C)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO3/c1-3-6(11)5(10(16)17)8(13)9(7(3)12)14-4(2)15/h1-2H3,(H,14,15)(H,16,17)
InChIKeyFBVCBUNULNMLNM-UHFFFAOYSA-N
MW570.89 g/mol
LogP3.47
Rot. Bonds2

About 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid

3-acetamido-2,4,6-triiodo-5-methylbenzoic acid (PubChem CID 20572487) has the molecular formula C10H8I3NO3 and a molecular weight of 570.89 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
PubChem CID20572487
Molecular FormulaC10H8I3NO3
Molecular Weight570.89 g/mol
Exact Mass570.76
IUPAC Name3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
SMILESCC(=O)Nc1c(I)c(C)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H8I3NO3/c1-3-6(11)5(10(16)17)8(13)9(7(3)12)14-4(2)15/h1-2H3,(H,14,15)(H,16,17)
InChIKeyFBVCBUNULNMLNM-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.89
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 150214278
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid
CID 150581493

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid?
The IUPAC name of 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid (CID 20572487) is 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid.
What is the SMILES notation for 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid?
The canonical SMILES for 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid is CC(=O)Nc1c(I)c(C)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid?
The InChIKey is FBVCBUNULNMLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I3NO3/c1-3-6(11)5(10(16)17)8(13)9(7(3)12)14-4(2)15/h1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid?
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid has a molecular weight of 570.89 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-triiodo-5-methylbenzoic acid is sourced from PubChem (CID 20572487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).