chempirical

Bis(2,4-dinitrophenyl) oxalate

C14H6N4O12CAS 16536-30-4422.22 g/mol

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

Properties

Molecular formula
C14H6N4O12
Molar mass
422.22 g/mol
Exact mass
421.9982 Da
Melting point
189–192 °C
logP
1.83Crippen estimate
Polar surface area
225.2 Ų
H-bond donors / acceptors
0 / 12
Rotatable bonds
6

Identifiers

CAS number
16536-30-4
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
CBZOGAWUNMFXFQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H

Weigh it out

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

Names and synonyms

4 names
  • Ethanedioic acid, 1,2-bis(2,4-dinitrophenyl) ester
  • Oxalic acid, bis(2,4-dinitrophenyl) ester
  • Ethanedioic acid, bis(2,4-dinitrophenyl) ester
  • Phenol, 2,4-dinitro-, oxalate (2:1) (ester)

Work with Bis(2,4-dinitrophenyl) oxalate

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

O-(2,4-Dinitrophenyl)hydroxylamine17508-17-766 % similar 2,4-Dinitroanisole119-27-764 % similar 2,4-Dinitrobenzoic acid610-30-053 % similar 2,4-Dinitrotoluene121-14-251 % similar 2,4-Dinitrophenol51-28-551 % similar 1-Bromo-2,4-dinitrobenzene584-48-551 % similar 1-Fluoro-2,4-dinitrobenzene70-34-851 % similar 2,4-Dinitrochlorobenzene97-00-751 % similar

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

Elsewhere

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