chempirical

1,3-Diethyl 2-nitropropanedioate

C7H11NO6CAS 603-67-8205.17 g/mol

Open in Covalent MOL file
OOOON+OO−
EsterNitro

Properties

Molecular formula
C7H11NO6
Molar mass
205.17 g/mol
Exact mass
205.0586 Da
Boiling point
152–153 °C (at NaN Torr)
logP
-0.24Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Identifiers

CAS number
603-67-8
SMILES
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIKey
DAKKWKYIQGMKOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3

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Names and synonyms

6 names
  • Propanedioic acid, 2-nitro-, 1,3-diethyl ester
  • Malonic acid, nitro-, diethyl ester
  • Propanedioic acid, nitro-, diethyl ester
  • Diethyl nitromalonate
  • NSC 140874
  • Diethyl 2-nitromalonate

Work with 1,3-Diethyl 2-nitropropanedioate

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

Ethyl glycidate4660-80-453 % similar Ethyl 1,3-dithiolane-2-carboxylate20461-99-852 % similar Propylmalonic acid diethyl ester2163-48-650 % similar Ethyl cyclopropanecarboxylate4606-07-950 % similar Ethyl isobutyrate97-62-150 % similar Ethyl 1,3-dithiane-2-carboxylate20462-00-448 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-148 % similar (-)-Diethyl tartrate13811-71-748 % similar

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

Elsewhere

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