Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
124976
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
Cc1c(CC#N)onc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-5-4-8-9-6(5)2-3-7/h4H,2H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SKWQEIFFNXPENJ-UHFFFAOYSA-N