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January 28, 2026
C6H3NO2
Datos Químicos de C6H3NO2
ID
130591
Molecular Scaffold
diVD@N@dfYVfxViZd@@
Molecular Formula
C6H3NO2
Elemental Composition %
C: 50%
H: 25%
O: 16.6666666666667%
N: 8.33333333333333%
Weight
121.095
Programa de Cálculo
G16
SMILES
O=C(C=C1)c2c1cno2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H3NO2/c8-5-2-1-4-3-7-9-6(4)5/h1-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NVTVLSWYBMZNPC-UHFFFAOYSA-N