Nicotinamide N-oxide

C6H6N2O2CAS 1986-81-8138.13 g/mol

Open in Covalent MOL file
H2NON+O−

Properties

Molecular formula
C6H6N2O2
Molar mass
138.13 g/mol
Exact mass
138.0429 Da
Melting point
275–276 °C (decomposes)
logP
0.20Crippen estimate
Polar surface area
71.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1986-81-8
SMILES
N=C(O)c1ccc[n+]([O-])c1
InChIKey
USSFUVKEHXDAPM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

Weigh it out

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

Names and synonyms

8 names
  • 3-Pyridinecarboxamide, 1-oxide
  • Nicotinamide, 1-oxide
  • NSC 168416
  • NSC 30531
  • Pyridine-3-carboxamide 1-oxide
  • Niacinamide N-oxide
  • 1-Oxidopyridin-1-ium-3-carboxamide
  • 3-Carbamoylpyridin-1-ium-1-olate

Work with Nicotinamide 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

Nicotinic acid N-oxide2398-81-459 % similar Benzamide55-21-050 % similar 1,3-Benzenedicarboxamide1740-57-448 % similar Pyridin-3-ol 1-oxide6602-28-445 % similar 3-Fluoropyridine N-oxide695-37-442 % similar 3-Bromobenzamide22726-00-742 % similar 3-Fluorobenzamide455-37-842 % similar 3-Chlorobenzamide618-48-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitroaniline100-01-6 4-Aminopicolinic acid100047-36-7 Urocanic acid104-98-3 Benzoquinone dioxime105-11-3 5-Methyl-2-nitropyridine1074-38-0 2-Aminopyridine-4-carboxylic acid13362-28-2 2-Methyl-4-nitropyridine13508-96-8 2-Methyl-4-pyrimidinecarboxylic acid13627-49-1

Elsewhere

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