Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
34412
Molecular Scaffold
dnFH@JAJ[TrfjjjLP@
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@@]12OC[C@@H]1NCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c7-4-6-1-2-8-5(6)3-9-6/h5,8H,1-3H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DCQYUSQJYORTFP-PHDIDXHHSA-N