Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
29554
Molecular Scaffold
gOy@FDfUkZV`@
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
CC(C1=O)=CNC=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-4-2-8-3-5(7)6(4)9/h2-3H,7H2,1H3,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JCHKGJXOFDWNMT-UHFFFAOYSA-N