chempirical

1-Methoxy-3-methyl-2-nitrobenzene

C8H9NO3CAS 5345-42-6167.16 g/mol

Open in Covalent MOL file
ON+OO−
EtherNitro

Properties

Molecular formula
C8H9NO3
Molar mass
167.16 g/mol
Exact mass
167.0582 Da
Melting point
54 °C
logP
1.91Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
5345-42-6
SMILES
COc1cccc(C)c1[N+](=O)[O-]
InChIKey
MGBRGNWARSQECY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3

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Names and synonyms

5 names
  • Benzene, 1-methoxy-3-methyl-2-nitro-
  • Anisole, 3-methyl-2-nitro-
  • 3-Methyl-2-nitroanisole
  • 3-Methoxy-2-nitrotoluene
  • NSC 3040

Work with 1-Methoxy-3-methyl-2-nitrobenzene

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

2,6-Dimethylnitrobenzene81-20-970 % similar 2,3-Dinitrotoluene602-01-762 % similar 3-Methoxy-2-nitrobenzaldehyde53055-05-361 % similar 1-Chloro-3-methyl-2-nitrobenzene5367-26-060 % similar 1-Methoxy-2-methyl-3-nitrobenzene4837-88-159 % similar 3-Methyl-2-nitrophenol4920-77-858 % similar O-Nitroanisole91-23-657 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-356 % similar

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

Same formula

2-(4-Nitrophenyl)ethanol100-27-6 P-Nitrophenetole100-29-8 1-Methoxy-4-methyl-2-nitrobenzene119-10-8 Glycin122-87-2 2-Methoxy-1-methyl-4-nitrobenzene13120-77-9 2,4-Dimethyl-6-nitrophenol14452-34-7 2-Nitrobenzeneethanol15121-84-3 4-Methoxy-1-methyl-2-nitrobenzene17484-36-5

Elsewhere

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