chempirical

5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid

C8H4I3NO4CAS 35453-19-1558.84 g/mol

Open in Covalent MOL file
NH2IOOHIOOHI
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C8H4I3NO4
Molar mass
558.84 g/mol
Exact mass
558.7274 Da
Melting point
278–280 °C (decomposes)
logP
2.48Crippen estimate
Polar surface area
100.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Identifiers

CAS number
35453-19-1
SMILES
Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIKey
JEZJSNULLBSYHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-
  • Isophthalic acid, 5-amino-2,4,6-triiodo-
  • 5-Amino-2,4,6-triiodoisophthalic acid
  • 2,4,6-Triiodo-5-aminoisophthalic acid

Work with 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Amino-2,4,6-triiodobenzoic acid3119-15-163 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarbonyl dichloride37441-29-553 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-448 % similar 2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-047 % similar Diatrizoate117-96-446 % similar 4-Amino-3,5-diiodobenzoic acid2122-61-445 % similar Diatrizoic acid dihydrate50978-11-542 % similar 2-Amino-3-iodobenzoic acid20776-55-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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