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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
18201
Molecular Scaffold
gGx@@eJqFuURbT@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@@H]2N[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c7-3-4-1-2-5-6(4)8-5/h4-6,8H,1-2H2/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PHEHACQOUJBVOM-PBXRRBTRSA-N