chempirical

4-Nitrobenzyl 2-diazoacetoacetate

C11H9N3O5CAS 82551-63-1263.21 g/mol

Open in Covalent MOL file
ON+N−OON+OO−
EsterImineKetoneNitro

Properties

Molecular formula
C11H9N3O5
Molar mass
263.21 g/mol
Exact mass
263.0542 Da
logP
0.90Crippen estimate
Polar surface area
122.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

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
82551-63-1
SMILES
CC(=O)C(=[N+]=[N-])C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChIKey
HEKGSEIAAGMGPL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3

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Work with 4-Nitrobenzyl 2-diazoacetoacetate

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

p-Nitrobenzylacetate619-90-956 % similar 4-Nitrobenzyl chloroformate4457-32-353 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-351 % similar Mono-4-nitrobenzyl Malonate77359-11-645 % similar 1-(4-Nitrophenyl)propan-2-one5332-96-744 % similar 1-(4-Nitrophenyl)-1,2-propanedione6159-25-744 % similar (T-4)-Bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]magnesium83972-01-444 % similar Benzyl 4-nitrophenyl carbonate13795-24-943 % similar

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

Elsewhere

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