Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
68331
Molecular Scaffold
gJq@@eLlcUT@@
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@@]1(C2)O[C@H]2[C@H]1OC=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-6-2-4(9-6)5(6)8-3-7/h3-5,7H,2H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RYSIHQMTCKQSPM-SRQIZXRXSA-N