chempirical

2,6-Dinitrobenzonitrile

C7H3N3O4CAS 35213-00-4193.12 g/mol

Open in Covalent MOL file
N+OO−NN+OO−
NitrileNitro

Properties

Molecular formula
C7H3N3O4
Molar mass
193.12 g/mol
Exact mass
193.0124 Da
logP
1.37Crippen estimate
Polar surface area
110.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
35213-00-4
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)[N+](=O)[O-]
InChIKey
ZYDGHQSJZAFMLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H

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Names and synonyms

1 names
  • Dinitrobenzonitrile

Work with 2,6-Dinitrobenzonitrile

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-Nitrophthalonitrile51762-67-580 % similar 2-Chloro-6-nitrobenzonitrile6575-07-177 % similar 2-Methyl-6-nitrobenzonitrile1885-76-375 % similar 2-Nitrobenzonitrile612-24-867 % similar 2,3-Dichloro-6-nitrobenzonitrile2112-22-363 % similar 1,2-Dinitrobenzene528-29-062 % similar 2,6-Dichloro-3-nitrobenzonitrile5866-98-858 % similar 2-Cyano-3-nitropyridine51315-07-257 % similar

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

Same formula

3,5-Dinitrobenzonitrile4110-35-4

Elsewhere

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