4,5-Dimethoxy-2-nitrobenzonitrile

C₉H₈N₂O₄CAS 102714-71-6208.17 g/mol

Open in Covalent MOL file

Ether Nitrile Nitro

Properties

Molecular formula: C₉H₈N₂O₄
Molar mass: 208.17 g/mol
Exact mass: 208.0484 Da
logP: 1.48Crippen estimate
Polar surface area: 85.4 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H312 Harmful in contact with skin95.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled95.1% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

102714-71-6

SMILES

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

InChIKey

NQSQQGDTYKGCOT-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3

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Work with 4,5-Dimethoxy-2-nitrobenzonitrile

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-Dimethoxy-4,5-dinitrobenzene3395-03-767 % similar 4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile675126-26-865 % similar 4-Methoxy-2-nitrobenzonitrile38469-83-965 % similar 2-Cyano-5-nitroanisole101084-96-261 % similar 3-Methoxy-2-nitro benzonitrile142596-50-759 % similar 4,5-Dimethoxy-2-nitrotoluene7509-11-758 % similar N'-(2-Cyano-5-methoxy-4-nitrophenyl)-N,N-dimethylformimidamide1269400-04-555 % similar DMNB20357-25-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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