Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
25224
Molecular Scaffold
diUH@LxDigTjxZZiX@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N=C1OCc2c1cc[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-6-4-1-2-8-5(4)3-9-6/h1-2,7-8H,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BSZOYOJCBLLWQG-UHFFFAOYSA-N