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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
17151
Molecular Scaffold
dfF@@@RftqBJjjjrHbI@@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
N#C[C@@]12[C@H]3N[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c7-2-6-1-3-4(6)8-5(3)6/h3-5,8H,1H2/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AHENHBOHZMTORM-MOOBDJKMSA-N