4-Acetyl-4-methylheptanedinitrile

C10H14N2OCAS 1681-17-0178.23 g/mol

Open in Covalent MOL file
ONN
KetoneNitrile

Properties

Molecular formula
C10H14N2O
Molar mass
178.23 g/mol
Exact mass
178.1106 Da
Melting point
67 °C
Boiling point
200–203 °C (at 1.5 Torr)
logP
2.19Crippen estimate
Polar surface area
64.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1681-17-0
SMILES
CC(=O)C(C)(CCC#N)CCC#N
InChIKey
XWNSFEAWWGGSKJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3

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Names and synonyms

5 names
  • Heptanedinitrile, 4-acetyl-4-methyl-
  • 2,2-Bis(β-cyanoethyl)-3-butanone
  • 4-Acetyl-4-methylpimelonitrile
  • NSC 2767
  • NSC 404930

Work with 4-Acetyl-4-methylheptanedinitrile

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

1-(1-Methylcyclopropyl)ethanone1567-75-562 % similar Diethyl bis(2-cyanoethyl)malonate1444-05-939 % similar Pivaloylacetonitrile59997-51-236 % similar Pinacolone75-97-834 % similar Methyl 3-cyanopropanoate4107-62-433 % similar tert-Butyl cyanoacetate1116-98-932 % similar 3-[(1,1-Dimethylethyl)amino]propanenitrile21539-53-732 % similar 1-Methylcyclobutanecarboxylic acid32936-76-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(1-Piperazinyl)phenol1011-17-2 N,N-Diethyl-4-nitrosoaniline120-22-9 3-(Morpholin-4-yl)aniline159724-40-0 4-Morpholinoaniline2524-67-6 2-Morpholinoaniline5585-33-1 p-(1-Piperazinyl)phenol56621-48-8 N,N-Diethylnicotinamide59-26-7 1-(3-Hydroxyphenyl)piperazine59817-32-2

Elsewhere

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