chempirical

Methyl 3,5-dinitrobenzoate

C8H6N2O6CAS 2702-58-1226.14 g/mol

Open in Covalent MOL file
OON+OO−N+OO−
EsterNitro

Properties

Molecular formula
C8H6N2O6
Molar mass
226.14 g/mol
Exact mass
226.0226 Da
Melting point
107–109 °C
logP
1.29Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
2702-58-1
SMILES
COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
POGCCFLNFPIIGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

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Names and synonyms

3 names
  • Benzoic acid, 3,5-dinitro-, methyl ester
  • 3,5-Dinitrobenzoic acid methyl ester
  • NSC 7317

Work with Methyl 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

Dimethyl 5-nitroisophthalate13290-96-593 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-076 % similar Methyl 3-nitrobenzoate618-95-172 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-872 % similar Methyl 4-nitrobenzoate619-50-171 % similar Ethyl 3,5-dinitrobenzoate618-71-365 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-161 % similar Dimethyl 4-nitrophthalate610-22-061 % similar

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

Same formula

4-Methyl-3,5-dinitrobenzoic acid16533-71-4 2-Methyl-3,5-dinitrobenzoic acid28169-46-2 2,4-Dinitrophenylacetic acid643-43-6

Elsewhere

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