chempirical

Nicotinic acid N-oxide

C6H5NO3CAS 2398-81-4139.11 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
254.5 °C (decomposes)
logP
0.02Crippen estimate
Polar surface area
64.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
2398-81-4
SMILES
O=C(O)c1ccc[n+]([O-])c1
InChIKey
FJCFFCXMEXZEIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)

Weigh it out

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

Names and synonyms

12 names
  • 3-Pyridinecarboxylic acid, 1-oxide
  • Nicotinic acid, 1-oxide
  • N-Hydroxynicotinic acid
  • Pyridine-3-carboxylic acid N-oxide
  • Oxiniacic acid
  • Nicotinic acid oxide
  • 3-Carboxypyridine N-oxide
  • 3-Pyridinecarboxylic acid oxide
  • NSC 93890
  • 3-Carboxypyridine 1-oxide
  • 1-Oxidopyridin-1-ium-3-carboxylic acid
  • 3-Carboxypyridin-1-ium-1-olate

Work with Nicotinic 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

Nicotinamide N-oxide1986-81-859 % similar Benzoic acid65-85-050 % similar Isophthalic acid121-91-548 % similar 3-Hydroxypyridine N-oxide6602-28-445 % similar Terephthalic acid100-21-045 % similar Picolinic acid N-oxide824-40-843 % similar 4-Benzoylbenzoic acid611-95-043 % similar 3-Fluorobenzoic acid455-38-942 % 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 Isonicotinic acid N-oxide13602-12-5 6-Hydroxypicolinic acid19621-92-2 5-Hydroxynicotinic acid27828-71-3 6-Hydroxynicotinic acid5006-66-6 3-Nitrophenol554-84-7 4-Hydroxynicotinic acid609-70-1

Elsewhere

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