Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
4752
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
Cn(cc1)cc1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VZSLEHOZJCZYJD-UHFFFAOYSA-N