β-Oxo-1-piperidinepropanenitrile

C₈H₁₂N₂OCAS 15029-30-8152.20 g/mol

Open in Covalent MOL file

Amide Nitrile

Properties

Molecular formula: C₈H₁₂N₂O
Molar mass: 152.20 g/mol
Exact mass: 152.0950 Da
Melting point: 88–89 °C
logP: 0.91Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90.9% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 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

15029-30-8

SMILES

N#CCC(=O)N1CCCCC1

InChIKey

ANLQHFYDQPMDJY-UHFFFAOYSA-N

InChI

InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2

Weigh it out

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

Names and synonyms

10 names

1-Piperidinepropanenitrile, β-oxo-
Piperidine, 1-(cyanoacetyl)-
1-Piperidinepropionitrile, β-oxo-
Cyanoacetopiperidide
1-(Cyanoacetyl)piperidine
Piperidinocarbonylacetonitrile
Cyanoacetic acid piperidide
NSC 102772
3-Oxo-3-(piperidin-1-yl)propanenitrile
3-Oxo-3-piperidin-1-yl-propionitrile

Work with β-Oxo-1-piperidinepropanenitrile

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

β-Oxo-1-pyrrolidinepropanenitrile14227-95-396 % similar 4-(Cyanoacetyl)morpholine15029-32-066 % similar 2-Cyano-N,N-diethylacetamide26391-06-059 % similar 2-Cyano-N,N-dimethylacetamide7391-40-452 % similar 2-Chloro-1-(1-piperidinyl)ethanone1440-60-450 % similar 2-Chloro-1-(1-pyrrolidinyl)ethanone20266-00-646 % similar N-Octylpyrrolidone2687-94-742 % similar N-Dodecyl-2-pyrrolidone2687-96-942 % similar

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

Same formula

2-(N-Methyl-N-(2-pyridyl)amino)ethanol122321-04-4 Isopropyl methoxypyrazine25773-40-4 2-Isopropyl-6-methyl-4-pyrimidinol2814-20-2 2-Ethoxy-3-ethylpyrazine35243-43-7 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole449758-17-2 2-Butyl-1H-imidazole-5-carboxaldehyde68282-49-5 4-(1,1-Dimethylethyl)-1H-imidazole-5-carboxaldehyde714273-83-3 3-(Aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one771579-27-2

Elsewhere

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