Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
85680
Molecular Scaffold
gBQ@@eJuT@@
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]([C@@]1(C)O)O[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-4-6(2,8)5(3-7)9-4/h4-5,8H,1-2H3/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VXLSLAXPIRECKK-HCWXCVPCSA-N