chempirical

5-Methylisophthalonitrile

C9H6N2CAS 39718-07-5142.16 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C9H6N2
Molar mass
142.16 g/mol
Exact mass
142.0531 Da
logP
1.74Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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
39718-07-5
SMILES
CC1=CC(=CC(=C1)C#N)C#N
InChIKey
LYSGVAGOLJKEGK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,1H3

Weigh it out

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Names and synonyms

1 names
  • 3,5-Dicyanotoluene

Work with 5-Methylisophthalonitrile

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

3,5-Dimethylbenzonitrile22445-42-789 % similar 3-Fluoro-5-methylbenzonitrile216976-30-668 % similar 3-Methylbenzonitrile620-22-460 % similar 5-Methyl-3-pyridinecarbonitrile42885-14-358 % similar 4-Methylbenzonitrile104-85-857 % similar 2,4,6-Trimethylbenzonitrile2571-52-052 % similar 5-Bromobenzene-1,3-dicarbonitrile160892-07-950 % similar 3,5-Dicyanofluorobenzene453565-55-450 % similar

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

Same formula

Indole-5-carbonitrile15861-24-2 1H-Indole-6-carbonitrile15861-36-6 4-Cyanoindole16136-52-0 2-Cyanobenzeneacetonitrile3759-28-2 3-Cyanoindole5457-28-3 4-Methylphthalonitrile63089-50-9 4-Cyanophenylacetonitrile876-31-3

Elsewhere

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