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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
15204
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1C#N)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c1-4-5(2-7)6(4)3-8/h4-6H,1H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HFNFTAMBOMJHNK-WDSKDSINSA-N