β-Oxo-2-pyridinepropanenitrile

C₈H₆N₂OCAS 54123-21-6146.15 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₈H₆N₂O
Molar mass: 146.15 g/mol
Exact mass: 146.0480 Da
Melting point: 93–94 °C
logP: 1.18Crippen estimate
Polar surface area: 53.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

54123-21-6

SMILES

N#CCC(=O)c1ccccn1

InChIKey

POACVIKYJGGGPA-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2

Weigh it out

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

Names and synonyms

7 names

2-Pyridinepropanenitrile, β-oxo-
2-Pyridinepropionitrile, β-oxo-
3-Oxo-3-(2-pyridinyl)propanenitrile
3-Oxo-3-(pyridin-2-yl)propionitrile
3-Oxo-3-(2-pyridyl)propanenitrile
2-(Pyridin-2-carbonyl)acetonitrile
3-Oxo-3-(pyridin-2-yl)propanenitrile

Work with β-Oxo-2-pyridinepropanenitrile

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

1,3-Di(2-pyridyl)-1,3-propanedione10198-89-765 % similar Benzoylacetonitrile614-16-455 % similar 2-Bromo-1-(2-pyridinyl)-1-ethanone hydrobromide17570-98-854 % similar 2-Pyridyl ketone19437-26-450 % similar 2,2′-Pyridil492-73-950 % similar 2-Thenoylacetonitrile33898-90-749 % similar Ethyl 3-oxo-3-(pyridin-2-yl)propanoate26510-52-148 % similar 2-Furoylacetonitrile31909-58-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Imidazo[1,2-A]pyridine-6-carbaldehyde116355-16-9 Imidazo(1,2-a)pyridine-2-carbaldehyde118000-43-4 1(2H)-Phthalazinone119-39-1 2(1H)-Quinoxalinone1196-57-2 2-Cyanobenzamide17174-98-0 1H-Indazole-5-carboxaldehyde253801-04-6 1H-Pyrrolo(2,3-c)pyridine-3-carbaldehyde25957-65-7 1H-Pyrrolo[3,2-B]pyridine-3-carboxaldehyde (9ci)276862-85-2

Elsewhere

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