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C₁₀H₁₇BF₄N₄O₃CAS 136849-72-4328.07 g/mol

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Ester Nitrile Oxime

Properties

Molecular formula: C₁₀H₁₇BF₄N₄O₃
Molar mass: 328.07 g/mol
Exact mass: 328.1330 Da
logP: 0.94Crippen estimate
Polar surface area: 77.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed20.4% of notifiers
H315 Causes skin irritation91.8% of notifiers
H319 Causes serious eye irritation93.9% of notifiers
H335 May cause respiratory irritation91.8% of notifiers

Aggregated from 49 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

136849-72-4

SMILES

[B-](F)(F)(F)F.CCOC(=O)/C(=N\OC(=[N+](C)C)N(C)C)/C#N

InChIKey

FPQVGDGSRVMNMR-JCTPKUEWSA-N

InChI

InChI=1S/C10H17N4O3.BF4/c1-6-16-9(15)8(7-11)12-17-10(13(2)3)14(4)5;2-1(3,4)5/h6H2,1-5H3;/q+1;-1/b12-8-;

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Names and synonyms

1 names

O-(Cyano(ethoxycarbonyl)methylenamino)-1,1,3,3-tetramethylur onium Tetrafluoroborat

Work with Totu

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

(((Z)-(1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)-N,N-dimethyl(morpholin-4-yl)methaniminium hexafluorophosphate1075198-30-961 % similar Ethyl cyanohydroxyiminoacetate3849-21-645 % similar 2-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborate105832-38-043 % similar Ethyl cyanoacrylate7085-85-037 % similar 2-(5-Norborene-2,3-dicarboximido)-1,1,3,3-tetramethyluronium tetrafluoroborate125700-73-437 % similar Ethyl N,N-dimethyloxamate16703-52-936 % similar 2-(2-Pyridon-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate125700-71-235 % similar Ethyl (ethoxymethylene)cyanoacetate94-05-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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