chempirical

Metrizoate

C12H11I3N2O4CAS 1949-45-7627.94 g/mol

Open in Covalent MOL file
ONIHNOIOOHI
AmideAryl halideCarboxylic acid

Properties

Molecular formula
C12H11I3N2O4
Molar mass
627.94 g/mol
Exact mass
627.7853 Da
Melting point
281.5 °C
logP
3.79Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
1949-45-7
SMILES
CC(=O)N(C)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
InChIKey
GGGDNPWHMNJRFN-UHFFFAOYSA-N
InChI
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

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

Names and synonyms

7 names
  • Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-
  • Benzoic acid, 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-
  • 3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid
  • 3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic acid
  • Metrizoic acid
  • 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
  • 3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid

Work with Metrizoate

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

Diatrizoate117-96-466 % similar Diatrizoic acid dihydrate50978-11-561 % similar Iothalamic acid2276-90-655 % similar Metrizamide31112-62-653 % similar Acetrizoic acid85-36-951 % similar Meglumine diatrizoate131-49-744 % similar 5-Acetamido-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-734 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-134 % similar

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

Elsewhere

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