chempirical

Dimethyl nitroterephthalate

C10H9NO6CAS 5292-45-5239.18 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
142 °C
logP
1.17Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
5292-45-5
SMILES
COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIKey
PAYWCKGMOYQZAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3

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

Names and synonyms

9 names
  • 1,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-dimethyl ester
  • Terephthalic acid, nitro-, dimethyl ester
  • 1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester
  • Dimethyl 2-nitroterephthalate
  • Dimethyl 2-nitro-1,4-benzenedicarboxylate
  • Dimethyl o-nitroterephthalate
  • NSC 5056
  • 1,4-Dimethyl 2-nitrobenzene-1,4-dicarboxylate
  • 1-Nitrobenzene-2,5-dicarboxylic acid dimethyl ester

Work with Dimethyl nitroterephthalate

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 2-nitro-1,4-benzenedicarboxylate35092-89-878 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-373 % similar Methyl 3-nitro-4-methylbenzoate7356-11-873 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-971 % similar Methyl 4-amino-3-nitrobenzoate3987-92-671 % similar 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-971 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-371 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-568 % similar

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

Same formula

Dimethyl 5-nitroisophthalate13290-96-5 Dimethyl 3-nitrophthalate13365-26-9 Dimethyl 4-nitrophthalate610-22-0

Elsewhere

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