chempirical

2,6-Dimethoxy-3-nitrobenzoic acid

C9H9NO6CAS 55776-17-5227.17 g/mol

Open in Covalent MOL file
ON+OO−OOOH
Carboxylic acidEtherNitro

Properties

Molecular formula
C9H9NO6
Molar mass
227.17 g/mol
Exact mass
227.0430 Da
Melting point
132 °C
logP
1.31Crippen estimate
Polar surface area
98.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Identifiers

CAS number
55776-17-5
SMILES
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)O
InChIKey
YIKBQFPTPKEFSM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

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Names and synonyms

1 names
  • Benzoic acid, 2,6-dimethoxy-3-nitro-

Work with 2,6-Dimethoxy-3-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

3-Methoxy-4-nitrobenzoic acid5081-36-762 % similar 4-Methoxy-3-nitrobenzoic acid89-41-862 % similar 5-Methoxy-2-nitrobenzoic acid1882-69-555 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-353 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-353 % similar 2-Methoxy-4-nitrobenzoic acid2597-56-052 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-252 % similar 2,6-Dimethoxybenzoic acid1466-76-851 % similar

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

Same formula

2,5-Dimethoxy-3-nitrobenzoic acid17894-26-7 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-6

Elsewhere

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