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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
43355
Molecular Scaffold
diUH@JXDfVtjxVfjjLPOxSLY@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
O=C1C=CN2[C@@]1[N]CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-5-1-3-8-4-2-7-6(5)8/h1,3,6-7H,2,4H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMUVEDSMNZRKRA-LURJTMIESA-N