chempirical

Metronidazole benzoate

C13H13N3O4CAS 13182-89-3275.26 g/mol

Open in Covalent MOL file
NN+OO−NOO
EsterNitro

Properties

Molecular formula
C13H13N3O4
Molar mass
275.26 g/mol
Exact mass
275.0906 Da
Melting point
100 °C
logP
1.96Crippen estimate
Polar surface area
87.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS by 59 ECHA notifiers. Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
13182-89-3
SMILES
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
InChIKey
CUUCCLJJOWSASK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate
  • Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester)
  • 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester)
  • Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate
  • Benzoylmetronidazole
  • Klion suspension
  • 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
  • 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethylbenzoate

Work with Metronidazole benzoate

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

Metronidazole443-48-154 % similar Carnidazole42116-76-749 % similar Tinidazole19387-91-848 % similar Secnidazole3366-95-846 % similar Dimetridazole551-92-845 % similar Ornidazole16773-42-543 % similar Propyl benzoate2315-68-641 % similar Di-O-benzoyldiethylene glycol120-55-840 % similar

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

Same formula

Phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate89392-03-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook