chempirical

Dinoseb acetate

C12H14N2O6CAS 2813-95-8282.25 g/mol

Open in Covalent MOL file
N+OO−N+OO−OO
EsterNitro

Properties

Molecular formula
C12H14N2O6
Molar mass
282.25 g/mol
Exact mass
282.0852 Da
Melting point
26 °C
Boiling point
170 °C (at 4 Torr)
logP
2.94Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Identifiers

CAS number
2813-95-8
SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIKey
RDJTWDKSYLLHRW-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3

Weigh it out

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

Names and synonyms

11 names
  • Ivosit
  • Phenol, 2-(1-methylpropyl)-4,6-dinitro-, 1-acetate
  • Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester)
  • Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate (ester)
  • Phenol, 2-sec-butyl-4,6-dinitro-, acetate
  • 4,6-Dinitro-2-sec-butylphenyl acetate
  • 2-(1-Methylpropyl)-4,6-dinitrophenyl acetate
  • Aretit
  • 4,6-Dinitro-2-sec-butyl-phenolacetate
  • 2,4-Dinitro-6-sec-butylphenyl acetate
  • 2-sec-Butyl-4,6-dinitrophenyl acetate

Work with Dinoseb acetate

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

Binapacryl485-31-474 % similar 2-sec-Butyl-4,6-dinitrophenyl isopropyl carbonate973-21-773 % similar Dinoseb88-85-760 % similar 4-Nitrophenyl acetate830-03-544 % similar Ethyl bis(2,4-dinitrophenyl)acetate5833-18-144 % similar Trinitroanisole606-35-944 % similar Bis(2,4-dinitrophenyl) oxalate16536-30-438 % similar Tnt118-96-738 % similar

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

Elsewhere

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