chempirical

Dimethyl 5-nitroisophthalate

C10H9NO6CAS 13290-96-5239.18 g/mol

Open in Covalent MOL file
OOOON+OO−
EsterNitro

Properties

Molecular formula
C10H9NO6
Molar mass
239.18 g/mol
Exact mass
239.0430 Da
Melting point
118–121 °C
logP
1.17Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
13290-96-5
SMILES
COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIKey
GGTSJKFPGKFLCZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester
  • Isophthalic acid, 5-nitro-, dimethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester
  • 5-Nitroisophthalic acid dimethyl ester
  • Dimethyl 5-nitrobenzene-1,3-dicarboxylate
  • 5-Nitrobenzene-1,3-dicarboxylic acid dimethyl ester
  • NSC 93786

Work with Dimethyl 5-nitroisophthalate

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

Methyl 3,5-dinitrobenzoate2702-58-193 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-081 % similar Methyl 3-nitrobenzoate618-95-172 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-872 % similar Methyl 4-nitrobenzoate619-50-171 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-165 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-462 % similar Ethyl 3,5-dinitrobenzoate618-71-361 % similar

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

Same formula

Dimethyl 3-nitrophthalate13365-26-9 Dimethyl nitroterephthalate5292-45-5 Dimethyl 4-nitrophthalate610-22-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook