chempirical

Sodium picramate

C6H4N3NaO5CAS 831-52-7221.10 g/mol

Open in Covalent MOL file
NH2N+O−ON+O−OO−Na+
NitroPhenolPrimary amine

Properties

Molecular formula
C6H4N3NaO5
Molar mass
221.10 g/mol
Exact mass
221.0049 Da
logP
0.41Crippen estimate
Polar surface area
132.5 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2

Identifiers

CAS number
831-52-7
SMILES
Nc1cc([N+]([O-])=O)cc([N+]([O-])=O)c1[O-].[Na+]
InChIKey
OIJIRTIOAFLALM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;

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Names and synonyms

5 names
  • Phenol, 2-amino-4,6-dinitro-, sodium salt (1:1)
  • Phenol, 2-amino-4,6-dinitro-, monosodium salt
  • Sodium, (2-amino-4,6-dinitrophenoxy)-
  • Picramic acid, sodium deriv.
  • Sodium 6-amino-2,4-dinitrophenolate

Work with Sodium picramate

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

Dnoc-sodium2312-76-765 % similar 2-Amino-4,6-dinitrotoluene35572-78-258 % similar Picramic acid96-91-358 % similar 2-Amino-4-nitrophenol sodium salt61702-43-056 % similar 2,4,6-Trinitroaniline489-98-554 % similar Sodium 2,4-dinitrophenolate1011-73-051 % similar 1,3,6,8-Tetranitronaphthalene28995-89-347 % similar 2-Bromo-4,6-dinitroaniline1817-73-846 % similar

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

Elsewhere

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