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January 28, 2026
C4H6N2
Datos Químicos de C4H6N2
ID
601
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H6N2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
82.1056
Programa de Cálculo
G16
SMILES
C[C@H]1N[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2/c1-3-4(2-5)6-3/h3-4,6H,1H3/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GMYKYCKUEYTTFJ-IMJSIDKUSA-N