chempirical

2,6-Dichloro-3-nitrobenzonitrile

C7H2Cl2N2O2CAS 5866-98-8217.00 g/mol

Open in Covalent MOL file
NClN+OO−Cl
Aryl halideNitrileNitro

Properties

Molecular formula
C7H2Cl2N2O2
Molar mass
217.00 g/mol
Exact mass
215.9493 Da
Melting point
106–107 °C
logP
2.77Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
5866-98-8
SMILES
N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIKey
NSKVWZIEYFSHIM-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H

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Names and synonyms

2 names
  • Benzonitrile, 2,6-dichloro-3-nitro-
  • 3-Nitro-2,6-dichlorobenzonitrile

Work with 2,6-Dichloro-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

2-Chloro-6-nitrobenzonitrile6575-07-168 % similar 2,3,4-Trichloronitrobenzene17700-09-363 % similar 4-Chloro-3-nitrobenzonitrile939-80-057 % similar 1,3-Dichloro-2-methyl-4-nitrobenzene29682-46-056 % similar 1,3-Dichloro-2-fluoro-4-nitrobenzene393-79-356 % similar 2,3-Dichloronitrobenzene3209-22-154 % similar 4-Chloro-3,5-dinitrobenzonitrile1930-72-954 % similar 3-Nitrophthalonitrile51762-67-553 % similar

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

Elsewhere

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