3-carbamoyl-2,5,6-triiodobenzoic acid

C8H4I3NO3 — CID 88756924

IUPAC3-carbamoyl-2,5,6-triiodobenzoic acid
SMILESNC(=O)c1cc(I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C8H4I3NO3/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15/h1H,(H2,12,13)(H,14,15)
InChIKeyIHSZCCUYQVZZHJ-UHFFFAOYSA-N
MW542.84 g/mol
LogP2.30
Rot. Bonds2

About 3-carbamoyl-2,5,6-triiodobenzoic acid

3-carbamoyl-2,5,6-triiodobenzoic acid (PubChem CID 88756924) has the molecular formula C8H4I3NO3 and a molecular weight of 542.84 g/mol. Its IUPAC name is 3-carbamoyl-2,5,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-2,5,6-triiodobenzoic acid
PubChem CID88756924
Molecular FormulaC8H4I3NO3
Molecular Weight542.84 g/mol
Exact Mass542.73
IUPAC Name3-carbamoyl-2,5,6-triiodobenzoic acid
SMILESNC(=O)c1cc(I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C8H4I3NO3/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15/h1H,(H2,12,13)(H,14,15)
InChIKeyIHSZCCUYQVZZHJ-UHFFFAOYSA-N
XLogP2.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-carbamoyl-2,5,6-triiodobenzoic 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

2-amino-4,5-diiodobenzoic acid
CID 20534143
2-hydroxy-3,4,5-triiodobenzoic acid
CID 12617667
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
CID 88515896
3-hydroxy-2,4,5-triiodobenzoic acid
CID 88695592
2,4,5-triiodobenzoic acid
CID 4693340
2,3-diiodobenzene-1,4-dicarboxamide
CID 175130034
5-amino-2,3-diiodobenzoic acid
CID 131091000
3-hydroxy-2,5-diiodobenzamide
CID 119020425
3-iodonaphthalene-2-carboxamide
CID 133060342
5-(2,3-dihydroxypropyl)-2,4-diiodobenzene-1,3-dicarboxamide
CID 175125676
2,4-dihydroxy-5-iodo-3-methylbenzamide
CID 87861226
4-amino-2,5-diiodobenzoic acid
CID 130968177

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2,5,6-triiodobenzoic acid?
The IUPAC name of 3-carbamoyl-2,5,6-triiodobenzoic acid (CID 88756924) is 3-carbamoyl-2,5,6-triiodobenzoic acid.
What is the SMILES notation for 3-carbamoyl-2,5,6-triiodobenzoic acid?
The canonical SMILES for 3-carbamoyl-2,5,6-triiodobenzoic acid is NC(=O)c1cc(I)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-carbamoyl-2,5,6-triiodobenzoic acid?
The InChIKey is IHSZCCUYQVZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3NO3/c9-3-1-2(7(12)13)5(10)4(6(3)11)8(14)15/h1H,(H2,12,13)(H,14,15).
What are the key properties of 3-carbamoyl-2,5,6-triiodobenzoic acid?
3-carbamoyl-2,5,6-triiodobenzoic acid has a molecular weight of 542.84 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2,5,6-triiodobenzoic acid is sourced from PubChem (CID 88756924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).