chempirical

2-Chloro-6-nitrobenzonitrile

C7H3ClN2O2CAS 6575-07-1182.56 g/mol

Open in Covalent MOL file
NClN+OO−
Aryl halideNitrileNitro

Properties

Molecular formula
C7H3ClN2O2
Molar mass
182.56 g/mol
Exact mass
181.9883 Da
Melting point
122–123 °C
logP
2.12Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
6575-07-1
SMILES
N#Cc1c(Cl)cccc1[N+](=O)[O-]
InChIKey
ZHLCARBDIRRRHD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-3-7(10(11)12)5(6)4-9/h1-3H

Weigh it out

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Names and synonyms

3 names
  • Benzonitrile, 2-chloro-6-nitro-
  • 3-Chloro-2-cyanonitrobenzene
  • 3-Chloro-2-cyano-1-nitrobenzene

Work with 2-Chloro-6-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-Nitrophthalonitrile51762-67-569 % similar 2,6-Dichloro-3-nitrobenzonitrile5866-98-868 % similar 2-Nitrochlorobenzene88-73-366 % similar 2-Methyl-6-nitrobenzonitrile1885-76-365 % similar 2,3-Dichloronitrobenzene3209-22-157 % similar 2-Nitrobenzonitrile612-24-857 % similar 1-Chloro-2-fluoro-3-nitrobenzene2106-49-256 % similar 2,6-Dichlorobenzonitrile1194-65-655 % similar

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

Same formula

2,1,3-Benzoxadiazole-5-carbonyl chloride126147-86-2 2-Chloro-5-nitrobenzonitrile16588-02-6 5-Chloro-2-nitrobenzonitrile34662-31-2 4-Chloro-2-nitrobenzonitrile34662-32-3 4-Chloro-3-nitrobenzonitrile939-80-0

Elsewhere

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