Nicotinic acid N-oxide

C₆H₅NO₃CAS 2398-81-4139.11 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 Ammonium benzoate1863-63-445 % similar Pyridin-3-ol 1-oxide6602-28-445 % similar Terephthalic acid100-21-045 % similar 4-(1,2,2-Triphenyl vinyl)benzoic acid197153-87-044 % similar Pyridine-2-carboxylic acid 1-oxide824-40-843 % 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 5-Hydroxypyridine-2-carboxylic acid15069-92-8 6-Hydroxypicolinic acid19621-92-2 2-Hydroxyisonicotinic acid22282-72-0 4-Hydroxypyridine-2-carboxylic acid22468-26-4 5-Hydroxynicotinic acid27828-71-3

Elsewhere

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