1-(4,5-Dimethoxy-2-nitrophenyl)ethanone

C₁₀H₁₁NO₅CAS 4101-32-0225.20 g/mol

Open in Covalent MOL file

Ether Ketone Nitro

Properties

Molecular formula: C₁₀H₁₁NO₅
Molar mass: 225.20 g/mol
Exact mass: 225.0637 Da
Melting point: 133.5–135 °C
logP: 1.81Crippen estimate
Polar surface area: 78.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H341 Suspected of causing genetic defects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4101-32-0

SMILES

COc1cc(C(C)=O)c([N+](=O)[O-])cc1OC

InChIKey

ZVLFGESHYMKNQP-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3

Weigh it out

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

Names and synonyms

4 names

Ethanone, 1-(4,5-dimethoxy-2-nitrophenyl)-
Acetophenone, 4′,5′-dimethoxy-2′-nitro-
4′,5′-Dimethoxy-2′-nitroacetophenone
1-(4,5-Dimethoxy-2-nitrophenyl)ethan-1-one

Work with 1-(4,5-Dimethoxy-2-nitrophenyl)ethanone

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

Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-568 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-668 % similar 1-(4-Methoxy-3-nitrophenyl)ethanone6277-38-966 % similar 1,2-Dimethoxy-4,5-dinitrobenzene3395-03-765 % similar 4,5-Dimethoxy-2-nitrotoluene7509-11-756 % similar 2'-Amino-4',5'-dimethoxyacetophenone4101-30-855 % similar 2'-Hydroxy-4',5'-dimethoxyacetophenone20628-06-253 % similar 2'-Nitroacetophenone577-59-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2R,3R)-Tartranilic acid3019-58-7 3-Nitro-4-propoxybenzoic acid35288-44-9 2-(((Benzyloxy)carbonyl)amino)-2-hydroxyacetic acid56538-57-9

Elsewhere

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