chempirical

Dimethyl 3-nitrophthalate

C10H9NO6CAS 13365-26-9239.18 g/mol

Open in Covalent MOL file
OON+OO−OO
EsterNitro

Properties

Molecular formula
C10H9NO6
Molar mass
239.18 g/mol
Exact mass
239.0430 Da
Melting point
67–69 °C
logP
1.17Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
13365-26-9
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OC
InChIKey
MLQMIKSBTAZNBK-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3

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Names and synonyms

6 names
  • 1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester
  • Phthalic acid, 3-nitro-, dimethyl ester
  • 1,2-Benzenedicarboxylic acid, 3-nitro-, dimethyl ester
  • Methyl 2-(methoxycarbonyl)-3-nitrobenzoate
  • NSC 68806
  • 1,2-Dimethyl 3-nitrobenzene-1,2-dicarboxylate

Work with Dimethyl 3-nitrophthalate

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

1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-278 % similar Methyl 2-nitrobenzoate606-27-976 % similar Methyl 3-nitroanthranilate57113-91-473 % similar Methyl 3-nitrosalicylate22621-41-671 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-971 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-166 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-960 % similar 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-959 % similar

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

Same formula

Dimethyl 5-nitroisophthalate13290-96-5 Dimethyl nitroterephthalate5292-45-5 Dimethyl 4-nitrophthalate610-22-0

Elsewhere

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