chempirical

4,5-Dimethoxy-2-nitrobenzonitrile

C9H8N2O4CAS 102714-71-6208.17 g/mol

Open in Covalent MOL file
ONN+OO−O
EtherNitrileNitro

Properties

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

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

4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile675126-26-865 % similar 2-Cyano-5-nitroanisole101084-96-261 % similar N'-(2-Cyano-5-methoxy-4-nitrophenyl)-N,N-dimethylformimidamide1269400-04-555 % similar 4-Methyl-2-nitrobenzonitrile26830-95-554 % similar O-Nitroanisole91-23-653 % similar 2,5-Dimethoxy-4-nitrobenzenamine6313-37-753 % similar 4,5-Dimethoxy-2-nitrobenzenemethanol1016-58-652 % similar 1-Chloro-2,5-dimethoxy-4-nitrobenzene6940-53-051 % similar

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

Elsewhere

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