chempirical

(T-4)-Bis(mono((4-nitrophenyl)methyl) propanedioato-kappaO3,kappaO'1)magnesium

C20H16MgN2O12CAS 83972-01-4500.66 g/mol

Open in Covalent MOL file
OO−OON+OO−OO−OON+OO−Mg2+
Carboxylic acidEsterNitro

Properties

Molecular formula
C20H16MgN2O12
Molar mass
500.66 g/mol
Exact mass
500.0554 Da
logP
-0.82Crippen estimate
Polar surface area
219.1 Ų
H-bond donors / acceptors
0 / 12
Rotatable bonds
10

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
83972-01-4
SMILES
O=C([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1.O=C([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1.[Mg+2]
InChIKey
WAFDWKYNSTVECG-UHFFFAOYSA-L
InChI
InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2

Weigh it out

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Names and synonyms

7 names
  • (T-4)-Bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]magnesium
  • Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]-, (T-4)-
  • Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato]-, (T-4)-
  • Magnesium, bis[mono[(4-nitrophenyl)methyl] propanedioato-κO1′,κO3]-, (T-4)-
  • Propanedioic acid, mono[(4-nitrophenyl)methyl] ester, magnesium complex
  • Magnesium p-nitrobenzyl malonate
  • Magnesium 4-nitrobenzyl malonate

Work with (T-4)-Bis(mono((4-nitrophenyl)methyl) propanedioato-kappaO3,kappaO'1)magnesium

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Mono-4-nitrobenzyl Malonate77359-11-6Free acid

Similar compounds

(4-Nitrophenyl)methyl 3-oxobutanoate61312-84-365 % similar 4-Nitrobenzyl chloroformate4457-32-354 % similar p-Nitrobenzylacetate619-90-954 % similar Benzyl 4-nitrophenyl carbonate13795-24-949 % similar Ethyl (4-nitrobenzoyl)acetate838-57-349 % similar Ethyl p-nitrophenylacetate5445-26-149 % similar (4-Nitrophenyl)acetic acid104-03-048 % similar 3-(4-Nitrophenyl)propionic acid16642-79-847 % similar

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

Elsewhere

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