2-(4-Nitrophenoxy)acetonitrile

C₈H₆N₂O₃CAS 33901-46-1178.15 g/mol

Open in Covalent MOL file

Ether Nitrile Nitro

Properties

Molecular formula: C₈H₆N₂O₃
Molar mass: 178.15 g/mol
Exact mass: 178.0378 Da
Melting point: 68–70 °C
logP: 1.50Crippen estimate
Polar surface area: 76.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

33901-46-1

SMILES

N#CCOc1ccc([N+](=O)[O-])cc1

InChIKey

HFRYXZNUOFIXGS-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2

Weigh it out

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

Names and synonyms

4 names

Acetonitrile, 2-(4-nitrophenoxy)-
Acetonitrile, (p-nitrophenoxy)-
Acetonitrile, (4-nitrophenoxy)-
(4-Nitrophenoxy)acetonitrile

Work with 2-(4-Nitrophenoxy)acetonitrile

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-(2-Bromoethoxy)-4-nitrobenzene13288-06-755 % similar 2-(4-Nitrophenoxy)ethanol16365-27-855 % similar 1-(2-Chloroethoxy)-4-nitrobenzene3383-72-055 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-355 % similar 2-[(4-Nitrophenoxy)methyl]oxirane5255-75-454 % similar 1-Butoxy-4-nitrobenzene7244-78-253 % similar (4-Nitrophenoxy)acetic acid1798-11-451 % similar 1,4-Dinitrobenzene100-25-450 % similar

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

Same formula

2-Cyano-5-nitroanisole101084-96-2 6-Nitro-isoindolin-1-one110568-64-4 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-7 3-Methoxy-2-nitro benzonitrile142596-50-7 2,3-Dihydro-4-nitro-1H-isoindol-1-one366452-97-3 2-Methyl-6-nitrobenzoxazole5683-43-2

Elsewhere

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