chempirical

4-Methyl-3-nitrobenzonitrile

C8H6N2O2CAS 939-79-7162.15 g/mol

Open in Covalent MOL file
NN+OO−
NitrileNitro

Properties

Molecular formula
C8H6N2O2
Molar mass
162.15 g/mol
Exact mass
162.0429 Da
Melting point
96–98 °C
logP
1.77Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
939-79-7
SMILES
Cc1ccc(C#N)cc1[N+](=O)[O-]
InChIKey
KOFBNBCOGKLUOM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzonitrile, 4-methyl-3-nitro-
  • p-Tolunitrile, 3-nitro-
  • 3-Nitro-4-tolunitrile
  • 3-Nitro-p-tolunitrile
  • 4-Cyano-2-nitrotoluene
  • 3-Nitro-4-methylbenzonitrile

Work with 4-Methyl-3-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

3-Methyl-4-nitrobenzonitrile96784-54-282 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-463 % similar 4-Cyano-2-nitrophenol3272-08-063 % similar 4-Amino-3-nitrobenzonitrile6393-40-463 % similar 4-Chloro-3-nitrobenzonitrile939-80-063 % similar 4-Methyl-3-nitrophenol2042-14-059 % similar 2,4-Dinitrotoluene121-14-258 % similar 1,4-Dimethyl-2-nitrobenzene89-58-758 % similar

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

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 Imidazo[1,2-A]pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Benzimidazole-5-carboxylic acid15788-16-6

Elsewhere

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