chempirical

1-Methoxy-2-methyl-3-nitrobenzene

C8H9NO3CAS 4837-88-1167.16 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
54–56 °C
logP
1.91Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
4837-88-1
SMILES
COc1cccc([N+](=O)[O-])c1C
InChIKey
HQCZLEAGIOIIMC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3

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Names and synonyms

8 names
  • Benzene, 1-methoxy-2-methyl-3-nitro-
  • Anisole, 2-methyl-3-nitro-
  • 2-Methoxy-6-nitrotoluene
  • 2-Methyl-3-nitroanisole
  • 6-Methoxy-2-nitrotoluene
  • 3-Methoxy-2-methyl-1-nitrobenzene
  • 3-Methoxy-2-methylnitrobenzene
  • 3-Methoxyl-2-methyl-1-nitrobenzene

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

1-Methoxy-2,3-dimethyl-4-nitrobenzene81029-03-074 % similar O-Nitroanisole91-23-670 % similar 2,6-Dinitrotoluene606-20-268 % similar 2-Methoxy-6-nitrobenzenamine16554-45-365 % similar 2-Methyl-3-nitroaniline603-83-863 % similar 3-Nitro-O-xylene83-41-062 % similar 2-Methyl-3-nitrobenzenemethanol23876-13-359 % similar 1-Methoxy-3-methyl-2-nitrobenzene5345-42-659 % 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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