chempirical

Methyl 3-nitrosalicylate

C8H7NO5CAS 22621-41-6197.15 g/mol

Open in Covalent MOL file
OON+OO−HO
EsterNitroPhenol

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
93 °C
logP
1.09Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
22621-41-6
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey
NIBVYEHAFBEVFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3

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Names and synonyms

6 names
  • Benzoic acid, 2-hydroxy-3-nitro-, methyl ester
  • Salicylic acid, 3-nitro-, methyl ester
  • 2-(Methoxycarbonyl)-6-nitrophenol
  • 3-Nitrosalicylic acid methyl ester
  • Methyl 2-hydroxy-3-nitrobenzoate
  • 2-Hydroxy-3-nitrobenzoic acid methyl ester

Work with Methyl 3-nitrosalicylate

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

Methyl 2-nitrobenzoate606-27-972 % similar Dimethyl 3-nitrophthalate13365-26-971 % similar Methyl 3-nitroanthranilate57113-91-469 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-967 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-267 % similar Methyl 2-hydroxy-3,5-dinitrobenzoate22633-33-666 % similar 2′-Hydroxy-3′-nitroacetophenone28177-69-764 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-163 % 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 2-Methoxy-4-nitrobenzoic acid2597-56-0 4-Methoxy-2-nitrobenzoic acid33844-21-2

Elsewhere

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