Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
41921
Molecular Scaffold
divD@NAdieWBkfFjjjbaYBUH@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C1O[C@H]2[C@H]3OC[C@@H]1N[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-2-9-6-4(7-3)5(6)8-1/h3-7H,1-2H2/t3-,4+,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMYAZQWWXDKILO-FSIIMWSLSA-N