chempirical

1-Methyl-4-(1-methylethyl)-2-nitrobenzene

C10H13NO2CAS 943-15-7179.22 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C10H13NO2
Molar mass
179.22 g/mol
Exact mass
179.0946 Da
Density
1.067 g/mL (at 20 °C)
Boiling point
134 °C (at 15 Torr)
logP
3.03Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
943-15-7
SMILES
Cc1ccc(C(C)C)cc1[N+](=O)[O-]
InChIKey
DRKFWQDBPGTSOO-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3

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Names and synonyms

8 names
  • Benzene, 1-methyl-4-(1-methylethyl)-2-nitro-
  • p-Cymene, 2-nitro-
  • 4-Isopropyl-2-nitrotoluene
  • 2-Nitro-p-cymene
  • 2-Methyl-5-isopropylnitrobenzene
  • NSC 9839
  • 5-Isopropyl-2-methyl-1-nitrobenzene
  • 4-Isopropyl-1-methyl-2-nitrobenzene

Reactions

Work with 1-Methyl-4-(1-methylethyl)-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

2,4-Dinitrotoluene121-14-260 % similar 1,4-Dimethyl-2-nitrobenzene89-58-760 % similar 4-Iodo-2-nitrotoluene41252-97-558 % similar 4-Fluoro-1-methyl-2-nitrobenzene446-10-658 % similar 4-Methyl-3-nitroaniline119-32-457 % similar 4-Methyl-3-nitrophenol2042-14-057 % similar 4-Bromo-1-methyl-2-nitrobenzene60956-26-557 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-857 % similar

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

Same formula

Methyl N,N-dimethylanthranilate10072-05-6 Dl-homophenylalanine1012-05-1 Phenibut1078-21-3 Dl-α-methylphenylalanine1132-26-9 3-Methylphenylalanine114926-37-3 3-Methyl-D-phenylalanine114926-39-5 4-((2-Hydroxyethyl)(methyl)amino)benzaldehyde1201-91-8 Propham122-42-9

Elsewhere

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