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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
57209
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
C[C@H](C1(CC1)O)C(N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-4(5(7)8)6(9)2-3-6/h4,9H,2-3H2,1H3,(H2,7,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MRMYLOOYVVEXBJ-BYPYZUCNSA-N