chempirical

4,5-Dimethoxy-2-nitrobenzoic acid

C9H9NO6CAS 4998-07-6227.17 g/mol

Open in Covalent MOL file
OOHON+OO−O
Carboxylic acidEtherNitro

Properties

Molecular formula
C9H9NO6
Molar mass
227.17 g/mol
Exact mass
227.0430 Da
Melting point
187–188 °C
logP
1.31Crippen estimate
Polar surface area
98.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Identifiers

CAS number
4998-07-6
SMILES
COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
InChIKey
WWCMFGBGMJAJRX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)

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Names and synonyms

5 names
  • Benzoic acid, 4,5-dimethoxy-2-nitro-
  • Veratric acid, 6-nitro-
  • 6-Nitroveratric acid
  • 2-Nitro-4,5-dimethoxybenzoic acid
  • 3,4-Dimethoxy-6-nitrobenzoic acid

Work with 4,5-Dimethoxy-2-nitrobenzoic acid

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 5-Methoxy-2-nitrobenzoic acid1882-69-567 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-267 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-566 % similar 2-Methoxy-4-nitrobenzoic acid2597-56-063 % similar 3-Methoxy-4-nitrobenzoic acid5081-36-763 % similar 4-Methoxy-3-nitrobenzoic acid89-41-863 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-360 % similar

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

Same formula

2,5-Dimethoxy-3-nitrobenzoic acid17894-26-7 2,6-Dimethoxy-3-nitrobenzoic acid55776-17-5

Elsewhere

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