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January 28, 2026
C6H3NO2
Datos Químicos de C6H3NO2
ID
42804
Molecular Scaffold
dnDD@@IIfJfZjeDfH@
Molecular Formula
C6H3NO2
Elemental Composition %
C: 50%
H: 25%
O: 16.6666666666667%
N: 8.33333333333333%
Weight
121.095
Programa de Cálculo
G16
SMILES
N#CC1=C[C@@H]2O[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H3NO2/c7-2-3-1-4-5(8)6(3)9-4/h1,4,6H/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DVCQONRTTKSDAD-INEUFUBQSA-N