chempirical

Nicotinic anhydride

C12H8N2O3CAS 16837-38-0228.21 g/mol

Open in Covalent MOL file
OOONN
Acid anhydride

Properties

Molecular formula
C12H8N2O3
Molar mass
228.21 g/mol
Exact mass
228.0535 Da
Melting point
224–225 °C
logP
1.47Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
16837-38-0
SMILES
O=C(OC(=O)c1cccnc1)c1cccnc1
InChIKey
VPODXHOUBDCEHN-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H

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Names and synonyms

6 names
  • 3-Pyridinecarboxylic acid, 1,1′-anhydride
  • 3-Pyridinecarboxylic acid, anhydride
  • Nicotinic acid anhydride
  • Nicotinoyl anhydride
  • NSC 72756
  • Pyridine-3-carboxylic anhydride

Reactions

Work with Nicotinic anhydride

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

Inositol nicotinate6556-11-270 % similar Methyl nicotinate93-60-770 % similar Phenyl 3-pyridinecarboxylate3468-53-966 % similar Benzyl nicotinate94-44-060 % similar Butyl nicotinate6938-06-357 % similar 3-Acetylpyridine350-03-855 % similar Hexyl nicotinate23597-82-254 % similar 3-Propionylpyridine1570-48-550 % similar

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

Elsewhere

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