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January 28, 2026
C6H12N2O
Datos Químicos de C6H12N2O
ID
118655
Molecular Formula
C6H12N2O
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 4.76190476190476%
N: 9.52380952380952%
Weight
128.174
Programa de Cálculo
G16
SMILES
CCO[C@@H](CNC)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12N2O/c1-3-9-6(4-7)5-8-2/h6,8H,3,5H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OJCUSEMNWQIWJJ-ZCFIWIBFSA-N