chempirical

3,5-Dinitrobenzonitrile

C7H3N3O4CAS 4110-35-4193.12 g/mol

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

Properties

Molecular formula
C7H3N3O4
Molar mass
193.12 g/mol
Exact mass
193.0124 Da
Melting point
127 °C
logP
1.37Crippen estimate
Polar surface area
110.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Identifiers

CAS number
4110-35-4
SMILES
N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
SSDNULNTQAUNFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H

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Names and synonyms

2 names
  • Benzonitrile, 3,5-dinitro-
  • 1,3-Dinitro-5-cyanobenzene

Work with 3,5-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-Nitrobenzonitrile619-24-968 % similar 4-Nitrobenzonitrile619-72-766 % similar 1,3,5-Trinitrobenzene99-35-463 % similar 3,5-Difluoro-4-nitrobenzonitrile1123172-88-258 % similar 4-Chloro-3,5-dinitrobenzonitrile1930-72-958 % similar 4-Nitrophthalonitrile31643-49-955 % similar 1-Bromo-3,5-dinitrobenzene18242-39-250 % similar 3,5-Dinitroaniline618-87-150 % similar

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

Elsewhere

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