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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
65257
Molecular Scaffold
dafH@LAJW[B[jZjhJ@@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
OC1(CC1)[C@@H]1N=COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-6(1-2-6)5-3-9-4-7-5/h4-5,8H,1-3H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KOAQUSVXTHDFPJ-YFKPBYRVSA-N