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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
66396
Molecular Scaffold
gGy@DDfWDujjaP@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C[C@@]([C@@H]1C#N)([C@H]1N1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-6-3(2-7)4(6)8-5(6)9/h3-4H,1H3,(H,8,9)/t3-,4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FHYCEUVCFJAVAK-RVJQKOHUSA-N