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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
12035
Molecular Scaffold
gJx@@eSLcUTaI@@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H](C2)N2C1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2/c1-6(3-7)4-8-2-5(6)8/h5,8H,2,4H2,1H3/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FZZMZALKBYVHMT-NTSWFWBYSA-N