chempirical

Methyl 3,4-dimethoxy-6-nitrobenzoate

C10H11NO6CAS 26791-93-5241.20 g/mol

Open in Covalent MOL file
OOOON+OO−
EsterEtherNitro

Properties

Molecular formula
C10H11NO6
Molar mass
241.20 g/mol
Exact mass
241.0586 Da
Melting point
98–99 °C
logP
1.40Crippen estimate
Polar surface area
87.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Identifiers

CAS number
26791-93-5
SMILES
COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey
SYYKLKHBZGFKOC-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3

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Names and synonyms

7 names
  • Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester
  • Veratric acid, 6-nitro-, methyl ester
  • Methyl 4,5-dimethoxy-2-nitrobenzoate
  • Methyl 6-nitro-3,4-dimethoxybenzoate
  • Methyl 6-nitroveratrate
  • 2-Nitro-4,5-dimethoxybenzoic acid methyl ester
  • 4,5-Dimethoxy-2-nitrobenzoic acid methyl ester

Work with Methyl 3,4-dimethoxy-6-nitrobenzoate

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-(4,5-Dimethoxy-2-nitrophenyl)ethanone4101-32-068 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-666 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-763 % similar Dimethyl nitroterephthalate5292-45-562 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-360 % similar Methyl 5-fluoro-2-nitrobenzoate393-85-159 % similar 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-959 % similar Methyl 5-chloro-2-nitrobenzoate51282-49-659 % similar

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

Elsewhere

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