Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
91998
Molecular Scaffold
gGx@@eRsFuURDd@
Molecular Formula
C6H8N2O
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 5.88235294117647%
N: 11.7647058823529%
Weight
124.143
Programa de Cálculo
G16
SMILES
N#C[C@H]([C@H](C1)N1C1)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c7-1-4-5-2-8(5)3-6(4)9/h4-6,8-9H,2-3H2/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YEHGVHORJNLJMX-PBXRRBTRSA-N