chempirical

Isonicotinic acid N-oxide

C6H5NO3CAS 13602-12-5139.11 g/mol

Open in Covalent MOL file
OHON+O−
Carboxylic acid

Properties

Molecular formula
C6H5NO3
Molar mass
139.11 g/mol
Exact mass
139.0269 Da
Melting point
270–271 °C
logP
0.02Crippen estimate
Polar surface area
64.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
13602-12-5
SMILES
O=C(O)c1cc[n+]([O-])cc1
InChIKey
QCWTWMJMLSKQCJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)

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Names and synonyms

9 names
  • 4-Pyridinecarboxylic acid, 1-oxide
  • Isonicotinic acid, 1-oxide
  • Isonicotinic acid oxide
  • 4-Carboxypyridine N-oxide
  • 4-Pyridinecarboxylic acid oxide
  • 4-Pyridinecarboxylic acid N-oxide
  • NSC 63044
  • 4-Carboxypyridine 1-oxide
  • 1-Oxidopyridin-1-ium-4-carboxylic acid

Work with Isonicotinic acid N-oxide

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

Terephthalic acid100-21-058 % similar Benzoic acid65-85-052 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-252 % similar 4,4′-Oxybis[benzoic acid]2215-89-648 % similar Isonicotinic acid55-22-148 % similar 4-Hydroxybenzoic acid99-96-748 % similar 4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-247 % similar 4-Mercaptobenzoic acid1074-36-847 % similar

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

Same formula

4-Nitrophenol100-02-7 3-Hydroxy-4-pyridinecarboxylic acid10128-71-9 6-Hydroxypicolinic acid19621-92-2 Nicotinic acid N-oxide2398-81-4 5-Hydroxynicotinic acid27828-71-3 6-Hydroxynicotinic acid5006-66-6 3-Nitrophenol554-84-7 4-Hydroxynicotinic acid609-70-1

Elsewhere

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