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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
19233
Molecular Scaffold
gJx@@eSLcUT`h`@
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@@H]1[C@H](C#N)N2[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2/c1-4-5(2-7)8-3-6(4)8/h4-6,8H,3H2,1H3/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QNKFDDXXMUPSGC-HCWXCVPCSA-N