Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
37445
Molecular Scaffold
divD@NCDieZfknFjjjlbEJP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C([C@@H]12)N1[C@H]1CO[C@@H]2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-5-6-8-2-4(3-9-6)7(1)5/h4-6H,1-3H2/t4?,5-,6?,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZDIBBKIMOTPFN-HHQRBRGISA-N