chempirical

Nitroxynil

C7H3IN2O3CAS 1689-89-0290.02 g/mol

Open in Covalent MOL file
NIOHN+OO−
Aryl halideNitrileNitroPhenol

Properties

Molecular formula
C7H3IN2O3
Molar mass
290.02 g/mol
Exact mass
289.9188 Da
Melting point
137.5 °C
logP
1.78Crippen estimate
Polar surface area
87.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
1689-89-0
SMILES
N#Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIKey
SGKGVABHDAQAJO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

Weigh it out

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

Names and synonyms

9 names
  • Benzonitrile, 4-hydroxy-3-iodo-5-nitro-
  • 4-Hydroxy-3-iodo-5-nitrobenzonitrile
  • M And B 10755
  • Nitroxinil
  • 2-Iodo-4-cyano-6-nitrophenol
  • 4-Cyano-2-iodo-6-nitrophenol
  • 3-Iodo-5-nitro-4-hydroxybenzonitrile
  • 3-Nitro-5-iodo-4-hydroxybenzonitrile
  • 3-Nitro-4-hydroxy-5-iodobenzonitrile

Work with Nitroxynil

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

Ioxynil1689-83-460 % similar 4-Chloro-3,5-dinitrobenzonitrile1930-72-955 % similar 4-Cyano-2-nitrophenol3272-08-055 % similar 2,6-Diiodo-4-nitrophenol305-85-151 % similar 4-Methyl-3-nitrobenzonitrile939-79-751 % similar 3,5-Dinitrobenzonitrile4110-35-449 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-448 % similar 4-Amino-3-nitrobenzonitrile6393-40-448 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook