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January 28, 2026
C5H9NO2
Datos Químicos de C5H9NO2
ID
6712
Molecular Formula
C5H9NO2
Elemental Composition %
C: 29.4117647058824%
H: 52.9411764705882%
O: 11.7647058823529%
N: 5.88235294117647%
Weight
115.131
Programa de Cálculo
G16
SMILES
C[C@H](COCC#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO2/c1-5(7)4-8-3-2-6/h5,7H,3-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SYRBHFITGOLSLA-RXMQYKEDSA-N