chempirical

4-Hydroxy-3-methoxy-5-nitrobenzoic acid

C8H7NO6CAS 15785-54-3213.14 g/mol

Open in Covalent MOL file
OOOHN+OO−HO
Carboxylic acidEtherNitroPhenol

Properties

Molecular formula
C8H7NO6
Molar mass
213.14 g/mol
Exact mass
213.0273 Da
Melting point
216 °C
logP
1.01Crippen estimate
Polar surface area
109.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Identifiers

CAS number
15785-54-3
SMILES
COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
InChIKey
AEDVAGWYAKIOIM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 4-hydroxy-3-methoxy-5-nitro-
  • Vanillic acid, 5-nitro-
  • 5-Nitrovanillic acid
  • 3-Nitro-4-hydroxy-5-methoxybenzoic acid

Work with 4-Hydroxy-3-methoxy-5-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 acid5081-36-768 % similar 4-Methoxy-3-nitrobenzoic acid89-41-868 % similar Syringic acid530-57-467 % similar 3-O-Methylgallic acid3934-84-760 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-660 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-458 % similar 3-Chloro-4-hydroxy-5-methoxybenzoic acid62936-23-658 % similar 5-Nitrovanillin6635-20-757 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook