chempirical

2-Methylpropyl 4-chloro-3,5-dinitrobenzoate

C11H11ClN2O6CAS 58263-53-9302.67 g/mol

Open in Covalent MOL file
OON+OO−ClN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C11H11ClN2O6
Molar mass
302.67 g/mol
Exact mass
302.0306 Da
logP
2.97Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Identifiers

CAS number
58263-53-9
SMILES
CC(C)COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey
MHWMKXCBVGGVSX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClN2O6/c1-6(2)5-20-11(15)7-3-8(13(16)17)10(12)9(4-7)14(18)19/h3-4,6H,5H2,1-2H3

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Names and synonyms

2 names
  • Benzoic acid, 4-chloro-3,5-dinitro-, 2-methylpropyl ester
  • 4-Chloro-3,5-dinitrobenzoic acid isobutyl ester

Work with 2-Methylpropyl 4-chloro-3,5-dinitrobenzoate

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

Isobutyl 4-chloro-3,5-diaminobenzoate32961-44-759 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-251 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-850 % similar Dodecyl 4-chloro-3-nitrobenzoate124809-77-448 % similar Isobutyl gallate3856-05-148 % similar Isobutyl benzoate120-50-347 % similar 2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-345 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-145 % similar

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

Elsewhere

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