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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
41943
Molecular Scaffold
diVD@L@TiUTjxZZjiBUH@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C1OC[C@@H]2N=COC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-5-2-9-4-7-6(5)3-8-1/h4-6H,1-3H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNTMALFGHBEFLW-NTSWFWBYSA-N