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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
92783
Molecular Scaffold
gKX@@eKcSP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1O)NC=C1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-4-6(9)5(3-8)2-7-4/h2-4,6-7,9H,1H3/t4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KMAZDPDLPOTIHC-NJGYIYPDSA-N