chempirical

Diatrizoic acid dihydrate

C11H13I3N2O6CAS 50978-11-5649.95 g/mol

Open in Covalent MOL file
OHNIHNOIOOHIH2OH2O
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H13I3N2O6
Molar mass
649.95 g/mol
Exact mass
649.7908 Da
logP
2.77Crippen estimate
Polar surface area
165.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Identifiers

CAS number
50978-11-5
SMILES
CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.O.O
InChIKey
JHQKUXXJPHSPOL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, hydrate (1:2)
  • Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, dihydrate
  • Amidotrizoic acid dihydrate
  • 3,5-Diacetamido-2,4,6-triiodobenzoic acid dihydrate

Work with Diatrizoic acid dihydrate

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

Diatrizoate117-96-490 % similar Iothalamic acid2276-90-668 % similar Acetrizoic acid85-36-963 % similar Metrizoate1949-45-761 % similar Meglumine diatrizoate131-49-754 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-142 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-741 % similar 2-(Acetylamino)-6-chlorobenzoic acid19407-42-240 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook