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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
16038
Molecular Scaffold
gJx@@eSLcUU@`@
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]1N(CC2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2/c1-5-6(4-7)2-3-8(5)6/h5,8H,2-3H2,1H3/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JKUCQVKSAHAUCN-NTSWFWBYSA-N