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January 28, 2026
C6H3NO2
Datos Químicos de C6H3NO2
ID
43039
Molecular Scaffold
dndD@@IIfhfifjjlRTfP@
Molecular Formula
C6H3NO2
Elemental Composition %
C: 50%
H: 25%
O: 16.6666666666667%
N: 8.33333333333333%
Weight
121.095
Programa de Cálculo
G16
SMILES
N#C[C@]1([C@@H]2O[C@H]3[C@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H3NO2/c7-1-6-2-3(4(6)8)9-5(2)6/h2-3,5H/t2-,3+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DDYUYBZUWFEUBS-YOGXELBRSA-N