chempirical

3-Methoxy-4-nitrobenzoic acid

C8H7NO5CAS 5081-36-7197.15 g/mol

Open in Covalent MOL file
OOOHN+OO−
Carboxylic acidEtherNitro

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
229–230 °C
logP
1.30Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
5081-36-7
SMILES
COc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIKey
PWURRRRGLCVBMX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 3-methoxy-4-nitro-
  • m-Anisic acid, 4-nitro-
  • NSC 148471
  • 4-Nitro-3-methoxybenzoic acid

Work with 3-Methoxy-4-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

4-Methoxy-3-nitrobenzoic acid89-41-880 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-368 % similar 3,4-Dinitrobenzoic acid528-45-067 % similar 3-Methyl-4-nitrobenzoic acid3113-71-164 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-663 % similar 2,6-Dimethoxy-3-nitrobenzoic acid55776-17-562 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-762 % similar Veratric acid93-07-262 % similar

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

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6 2-Methoxy-4-nitrobenzoic acid2597-56-0

Elsewhere

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