chempirical

Isophthalonitrile

C8H4N2CAS 626-17-5128.13 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C8H4N2
Molar mass
128.13 g/mol
Exact mass
128.0374 Da
Melting point
162 °C
logP
1.43Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
626-17-5
SMILES
N#Cc1cccc(C#N)c1
InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

Weigh it out

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

Names and synonyms

11 names
  • 1,3-Benzenedicarbonitrile
  • 1,3-Dicyanobenzene
  • m-Dicyanobenzene
  • m-Benzenedinitrile
  • m-Cyanobenzonitrile
  • 3-Cyanobenzonitrile
  • 1,3-Benzodinitrile
  • IPN
  • 1,3-Bis(cyano)benzene
  • Meta-dicyanobenzene
  • NSC 87880

Work with Isophthalonitrile

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-Fluorobenzonitrile403-54-368 % similar 3-Chlorobenzonitrile766-84-768 % similar 3-Cyanophenol873-62-168 % similar Benzonitrile100-47-067 % similar 3-Aminobenzonitrile2237-30-165 % similar 3-Methylbenzonitrile620-22-465 % similar 3-Bromobenzonitrile6952-59-665 % similar 3-(Hydroxymethyl)benzonitrile874-97-560 % similar

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

Same formula

1,4-Dicyanobenzene623-26-7 Phthalonitrile91-15-6

Elsewhere

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