4-acetyl-2,3,5,6-tetraiodobenzoic acid

C9H4I4O3 — CID 138751887

IUPAC4-acetyl-2,3,5,6-tetraiodobenzoic acid
SMILESCC(=O)c1c(I)c(I)c(C(=O)O)c(I)c1I
InChIInChI=1S/C9H4I4O3/c1-2(14)3-5(10)7(12)4(9(15)16)8(13)6(3)11/h1H3,(H,15,16)
InChIKeyMFQNMGVCIWWLOU-UHFFFAOYSA-N
MW667.74 g/mol
LogP4.01
Rot. Bonds2

About 4-acetyl-2,3,5,6-tetraiodobenzoic acid

4-acetyl-2,3,5,6-tetraiodobenzoic acid (PubChem CID 138751887) has the molecular formula C9H4I4O3 and a molecular weight of 667.74 g/mol. Its IUPAC name is 4-acetyl-2,3,5,6-tetraiodobenzoic acid.

Molecular Properties

Compound Name4-acetyl-2,3,5,6-tetraiodobenzoic acid
PubChem CID138751887
Molecular FormulaC9H4I4O3
Molecular Weight667.74 g/mol
Exact Mass667.63
IUPAC Name4-acetyl-2,3,5,6-tetraiodobenzoic acid
SMILESCC(=O)c1c(I)c(I)c(C(=O)O)c(I)c1I
InChIInChI=1S/C9H4I4O3/c1-2(14)3-5(10)7(12)4(9(15)16)8(13)6(3)11/h1H3,(H,15,16)
InChIKeyMFQNMGVCIWWLOU-UHFFFAOYSA-N
XLogP4.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-acetyl-2,3,5,6-tetraiodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 150214278
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
5-[acetyl(methoxy)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 151942624
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
CID 88515896
3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
CID 161050500
1-(2-iodo-6-methoxy-3-methylphenyl)ethanone
CID 171010641
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2,3,5,6-tetraiodobenzoic acid?
The IUPAC name of 4-acetyl-2,3,5,6-tetraiodobenzoic acid (CID 138751887) is 4-acetyl-2,3,5,6-tetraiodobenzoic acid.
What is the SMILES notation for 4-acetyl-2,3,5,6-tetraiodobenzoic acid?
The canonical SMILES for 4-acetyl-2,3,5,6-tetraiodobenzoic acid is CC(=O)c1c(I)c(I)c(C(=O)O)c(I)c1I.
What is the InChIKey of 4-acetyl-2,3,5,6-tetraiodobenzoic acid?
The InChIKey is MFQNMGVCIWWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4I4O3/c1-2(14)3-5(10)7(12)4(9(15)16)8(13)6(3)11/h1H3,(H,15,16).
What are the key properties of 4-acetyl-2,3,5,6-tetraiodobenzoic acid?
4-acetyl-2,3,5,6-tetraiodobenzoic acid has a molecular weight of 667.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2,3,5,6-tetraiodobenzoic acid is sourced from PubChem (CID 138751887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).