1,3,6-Hexanetricarbonitrile

C9H11N3CAS 1772-25-4161.21 g/mol

Open in Covalent MOL file
NNN
Nitrile

Properties

Molecular formula
C9H11N3
Molar mass
161.21 g/mol
Exact mass
161.0953 Da
Boiling point
186–200 °C (at 0.2 Torr)
logP
2.12Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, P501

Identifiers

CAS number
1772-25-4
SMILES
N#CCCCC(C#N)CCC#N
InChIKey
LNLFLMCWDHZINJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2

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Names and synonyms

1 names
  • 1,3,6-Tricyanohexane

Work with 1,3,6-Hexanetricarbonitrile

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

Cyclopentanecarbonitrile4254-02-859 % similar Cyclobutanecarbonitrile4426-11-359 % similar Cyclohexanecarbonitrile766-05-257 % similar Cyclopropyl cyanide5500-21-050 % similar 2-Methylglutaronitrile4553-62-246 % similar Adiponitrile111-69-345 % similar Glutaronitrile544-13-845 % similar Nonanedinitrile1675-69-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1-Methyl-1H-benzimidazol-2-yl)methylamine20028-40-4 2-Amino-5,6-dimethylbenzimidazole29096-75-1 3-Amino-1-phenyl-2-pyrazoline3314-35-0 2,3-Dimethyl-2H-indazol-6-amine444731-72-0

Elsewhere

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