chempirical

2-Methyl-5-nitrobenzonitrile

C8H6N2O2CAS 939-83-3162.15 g/mol

Open in Covalent MOL file
N+OO−N
NitrileNitro

Properties

Molecular formula
C8H6N2O2
Molar mass
162.15 g/mol
Exact mass
162.0429 Da
Melting point
113–115 °C
logP
1.77Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
939-83-3
SMILES
Cc1ccc([N+](=O)[O-])cc1C#N
InChIKey
XOSDYLFXPMFRGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzonitrile, 2-methyl-5-nitro-
  • o-Tolunitrile, 5-nitro-
  • 2-Cyano-4-nitrotoluene
  • 5-Nitro-o-tolunitrile
  • 6-Methyl-3-nitrobenzonitrile
  • 5-Nitro-2-methylbenzonitrile
  • NSC 507493

Work with 2-Methyl-5-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

4-Nitrophthalonitrile31643-49-971 % similar 2-Chloro-5-nitrobenzonitrile16588-02-663 % similar 2-Cyano-4-nitroaniline17420-30-363 % similar 4-Nitro-O-xylene99-51-462 % similar 2-Cyano-5-nitroanisole101084-96-259 % similar 2,4-Dinitrotoluene121-14-258 % similar 2-Iodo-1-methyl-4-nitrobenzene7745-92-857 % similar 2-Chloro-4-nitrotoluene121-86-855 % 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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