Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
11290
Molecular Scaffold
gKQ@@eKcUP@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
C[C@H](C1)CO[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-5-2-6(3-7)8-4-5/h5-6H,2,4H2,1H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHLYADFMADCBJO-WDSKDSINSA-N