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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
42221
Molecular Scaffold
gJx@@eRccUT@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#CC([C@@H]1N2C[C@H]1C2)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-1-5(9)6-4-2-8(6)3-4/h4,6H,2-3H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IMCXBTCVXQBEQI-ZCFIWIBFSA-N