chempirical

Diethyl 4-nitrobenzylphosphonate

C11H16NO5PCAS 2609-49-6273.22 g/mol

Open in Covalent MOL file
OPON+OO−O
NitroPhosphonate

Properties

Molecular formula
C11H16NO5P
Molar mass
273.22 g/mol
Exact mass
273.0766 Da
logP
3.36Crippen estimate
Polar surface area
78.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Identifiers

CAS number
2609-49-6
SMILES
CCOP(=O)(CC1=CC=C(C=C1)[N+](=O)[O-])OCC
InChIKey
FORMFFDDQMCTCT-UHFFFAOYSA-N
InChI
InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3

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Names and synonyms

1 names
  • Diethyl(4-nitrobenzyl)phosphonate

Work with Diethyl 4-nitrobenzylphosphonate

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,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]4546-04-768 % similar Tetraethyl ((1,1'-biphenyl)-4,4'-diylbis(methylene))bis(phosphonate)17919-34-562 % similar Diethyl P-(phenylmethyl)phosphonate1080-32-659 % similar Diethyl P-[(4-methylphenyl)methyl]phosphonate3762-25-259 % similar Diethyl (4-aminobenzyl)phosphonate20074-79-757 % similar Diethyl P-[(4-bromophenyl)methyl]phosphonate38186-51-557 % similar Diethyl P-[(4-chlorophenyl)methyl]phosphonate39225-17-757 % similar Diethyl P-[(4-fluorophenyl)methyl]phosphonate63909-58-057 % similar

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

Elsewhere

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