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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
74992
Molecular Scaffold
dafD@BBdfVrYnZZjSDt@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
NC(C1=O)=N[C@@H]2[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-5-3(8)4-2(7-5)1-9-4/h2,4H,1H2,(H2,6,7)/t2-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XNRKWYKXVJMCTQ-ZAFYKAAXSA-N