chempirical

3-Amino-2,4,6-triiodobenzoic acid

C7H4I3NO2CAS 3119-15-1514.83 g/mol

Open in Covalent MOL file
NH2IIOOHI
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C7H4I3NO2
Molar mass
514.83 g/mol
Exact mass
514.7376 Da
Melting point
190–192 °C (decomposes)
logP
2.78Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
3119-15-1
SMILES
Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey
QMQFFHSJUJDRPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)

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

Names and synonyms

3 names
  • Benzoic acid, 3-amino-2,4,6-triiodo-
  • 2,4,6-Triiodo-3-aminobenzoic acid
  • NSC 60105

Work with 3-Amino-2,4,6-triiodobenzoic 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-Hydroxy-2,4,6-triiodobenzoic acid53279-72-463 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-163 % similar 4-Amino-3,5-diiodobenzoic acid2122-61-459 % similar Acetrizoic acid85-36-954 % similar 2-Amino-3,5-diiodobenzoic acid609-86-953 % similar 2-Amino-3-iodobenzoic acid20776-55-046 % similar (±)-Iopanoic acid96-83-344 % similar 2,3,5-Triiodobenzoic acid88-82-444 % similar

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

Elsewhere

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