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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
72056
Molecular Scaffold
dfDH@@RfTsJJjjjRHb@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N[C@@]1([C@@H]2O[C@@H]3C1)[C@@]23C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-2-5-3-1-6(5,8)4(5)9-3/h3-4H,1,8H2/t3-,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QQPMHWJIIONVNO-VANKVMQKSA-N