2,5-Dimethoxy-3-nitrobenzoic acid

C₉H₉NO₆CAS 17894-26-7227.17 g/mol

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Carboxylic acid Ether Nitro

Properties

Molecular formula: C₉H₉NO₆
Molar mass: 227.17 g/mol
Exact mass: 227.0430 Da
Melting point: 181–183 °C
logP: 1.31Crippen estimate
Polar surface area: 98.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Identifiers

CAS number

17894-26-7

SMILES

COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1

InChIKey

QCJROOYLFVYZEP-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)

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Names and synonyms

1 names

Benzoic acid, 2,5-dimethoxy-3-nitro-

Work with 2,5-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

5-Methoxy-2-nitrobenzoic acid1882-69-570 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-270 % similar 2-Methoxy-4-nitrobenzoic acid2597-56-052 % similar 3-Methoxy-4-nitrobenzoic acid5081-36-752 % similar 4-Methoxy-3-nitrobenzoic acid89-41-852 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-350 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-350 % similar Trinitroanisole606-35-950 % similar

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

Same formula

4,5-Dimethoxy-2-nitrobenzoic acid4998-07-6 2,6-Dimethoxy-3-nitrobenzoic acid55776-17-5

Elsewhere

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