2-methyleneglutaronitrile
Product Information
Molecular Formula
C6H6N2
Molecular Weight
106.13
Description
2-Methyleneglutaronitrile is a key component in the biomedicine industry used for various applications. It plays a vital role in the synthesis of pharmaceutical drugs targeting diseases like cancer, inflammation, and neurodegenerative disorders.
Synonyms
2,4-Dicyanobutene-1; 2-Methyleneglutarodinitrile; 2-methylene-pentanedinitril; alpha-Methyleneglutarodinitrile; alpha-Methyleneglutaronitrile; Glutaronitrile, 2-methylene-; Methylene glutaronitrile; 2-METHYLENEGLUTARONITRILE
IUPAC Name
2-methylidenepentanedinitrile
SMILES
C=C(CCC#N)C#N
InChI
InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2
InChI Key
NGCJVMZXRCLPRQ-UHFFFAOYSA-N
Boiling Point
98 °C/4 mmHg
Flash Point
126 °C
Purity
>98.0%(GC)
Density
0.976
Appearance
Colorless liquid
Refractive Index
1.45
Safety Information
Hazards
H301 + H311 + H331 H315 H319
Precautionary Statement
P501 P261 P270 P271 P264 P280 P337 + P313 P305 + P351 + P338 P361 + P364 P332 + P313 P301 +P310 + P330 P302 + P352 + P312 P304 + P340 + P311 P403 + P233 P405
Computed Properties
XLogP3
0.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
106.053098200 g/mol
Monoisotopic Mass
106.053098200 g/mol
Topological Polar Surface Area
47.6Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
173
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
