Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
73067
Molecular Scaffold
gJp@DjYdZjiD@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
N=CO[C@H]([C@@H]1CC2)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-3-9-5-4-1-2-6(4,5)8/h3-5,7-8H,1-2H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BCKAKXVASFJUPH-HSUXUTPPSA-N