Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
46752
Molecular Scaffold
diuH@DDDfVtj[nEjjjbrUFgH@
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
O=C1NC[C@@H]2[C@H]1[C@@H]1N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-6-3-2(1-7-6)4-5(3)8-4/h2-5,8H,1H2,(H,7,9)/t2-,3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CMRPZGWFWUAGGI-QMKXCQHVSA-N