Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
123671
Molecular Scaffold
diuH@FDDieuBrnFjjiTbI@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1[C@H]2O[C@@H]1c1c2[nH]nc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-4-3-2-7-8-6(3)5(1)9-4/h2,4-5H,1H2,(H,7,8)/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GUUSYYSUDXTJFU-RFZPGFLSSA-N