chempirical

Hexanitrodiphenylamine

C12H5N7O12CAS 131-73-7439.21 g/mol

Open in Covalent MOL file
ON+O−N+OO−NHN+OO−N+OO−N+OO−N+OO−
NitroSecondary amine

Properties

Molecular formula
C12H5N7O12
Molar mass
439.21 g/mol
Exact mass
438.9996 Da
Melting point
244 °C (decomposes)
logP
2.88Crippen estimate
Polar surface area
270.9 Ų
H-bond donors / acceptors
1 / 13
Rotatable bonds
8

Identifiers

CAS number
131-73-7
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey
CBCIHIVRDWLAME-UHFFFAOYSA-N
InChI
InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H

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Names and synonyms

13 names · show all
  • Benzenamine, 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)-
  • Diphenylamine, 2,2′,4,4′,6,6′-hexanitro-
  • 2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)benzenamine
  • Dipicrylamine
  • 2,4,6,2′,4′,6′-Hexanitrodiphenylamine
  • Hexamine (potassium reagent)
  • Hexyl
  • 2,2′,4,4′,6,6′-Hexanitrodiphenylamine
  • Hexyl (reagent)
  • Bis(2,4,6-trinitrophenyl)amine
  • Hexamine
  • NSC 1786
  • N,N-Bis(2,4,6-Trinitrophenyl)amine

Work with Hexanitrodiphenylamine

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

1,3,6,8-Tetranitronaphthalene28995-89-361 % similar Tnt118-96-759 % similar 2,4,6-Trinitroaniline489-98-559 % similar Picryl chloride88-88-059 % similar Picric acid88-89-159 % similar 1,3,5-Trinitrobenzene99-35-458 % similar 1,1-Diphenyl-2-picrylhydrazine1707-75-156 % similar Dunnite131-74-853 % similar

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

Elsewhere

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