chempirical

2-Methoxy-4-methyl-1-nitrobenzene

C8H9NO3CAS 38512-82-2167.16 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
57–58 °C
Boiling point
153 °C (at 12 Torr)
logP
1.91Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
38512-82-2
SMILES
COc1cc(C)ccc1[N+](=O)[O-]
InChIKey
XCOUVPWGTSKINY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3

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Names and synonyms

8 names
  • Benzene, 2-methoxy-4-methyl-1-nitro-
  • Anisole, 5-methyl-2-nitro-
  • 5-Methyl-2-nitroanisole
  • 3-Methyl-6-nitroanisole
  • 3-Methoxy-4-nitrotoluene
  • 2-Methoxy-4-methylnitrobenzene
  • 2-Nitro-5-methylanisole
  • NSC 124451

Work with 2-Methoxy-4-methyl-1-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

2,4-Dimethoxy-1-nitrobenzene4920-84-769 % similar 4-Bromo-2-methoxy-1-nitrobenzene103966-66-165 % similar 3-Methoxy-4-nitrophenol16292-95-865 % similar 4-Chloro-2-methoxy-1-nitrobenzene6627-53-865 % similar 3,4-Dinitrotoluene610-39-964 % similar 5-Methyl-2-nitroaniline578-46-161 % similar 4-Nitro-M-xylene89-87-260 % similar O-Nitroanisole91-23-660 % 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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