2-Cyano-5-nitroanisole

C₈H₆N₂O₃CAS 101084-96-2178.15 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
logP: 1.48Crippen estimate
Polar surface area: 76.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

101084-96-2

SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])C#N

InChIKey

MLIKCKXLGYEGAO-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

2-Methoxy-4-nitrobenzonitrile

Work with 2-Cyano-5-nitroanisole

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

4-Nitrophthalonitrile31643-49-965 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-165 % similar 2-Methoxy-4-nitrophenol3251-56-763 % similar 4,5-Dimethoxy-2-nitrobenzonitrile102714-71-661 % similar 2-Methoxy-1-methyl-4-nitrobenzene13120-77-960 % similar 2-Methoxy-4-nitroaniline97-52-960 % similar 1-Chloro-2-methoxy-4-nitrobenzene1009-36-559 % similar 2-Cyano-4-nitroaniline17420-30-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Nitro-isoindolin-1-one110568-64-4 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-7 3-Methoxy-2-nitro benzonitrile142596-50-7 5-Aminoisatoic anhydride169037-24-5 5-Nitro-2-oxindole20870-79-5 7-Nitrooxindole25369-31-7 4-Nitrophenoxyacetonitrile33901-46-1 2,3-Dihydro-4-nitro-1H-isoindol-1-one366452-97-3

Elsewhere

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