Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
92040
Molecular Scaffold
daVH@JAJUfDijzjjjrHbr@@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2O[C@@H]2[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-4-2-7-1-3(7)5-6(4)9-5/h3-6,8H,1-2H2/t3-,4-,5-,6+,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HMEVSQWRZJGAMW-GMOKDWPVSA-N