chempirical

Ethyl bis(2,4-dinitrophenyl)acetate

C16H12N4O10CAS 5833-18-1420.29 g/mol

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

Properties

Molecular formula
C16H12N4O10
Molar mass
420.29 g/mol
Exact mass
420.0553 Da
logP
3.01Crippen estimate
Polar surface area
198.9 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
8

Identifiers

CAS number
5833-18-1
SMILES
CCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
CMVIALRRHVVWIW-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3

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

Names and synonyms

3 names
  • Benzeneacetic acid, α-(2,4-dinitrophenyl)-2,4-dinitro-, ethyl ester
  • Acetic acid, bis(2,4-dinitrophenyl)-, ethyl ester
  • NSC 8659

Work with Ethyl bis(2,4-dinitrophenyl)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

4-Nitro-L-phenylalanine ethyl ester hydrochloride58816-66-355 % similar Ethyl 4-nitrobenzoate99-77-451 % similar Bis(2,4-dinitrophenyl) oxalate16536-30-450 % similar Ethyl m-nitrobenzoate618-98-450 % similar Ethyl (4-nitrobenzoyl)acetate838-57-349 % similar Ethyl p-nitrophenylacetate5445-26-149 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-748 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-148 % similar

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

Elsewhere

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