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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
71535
Molecular Scaffold
dfDD@@iJ[SDHjjjiDaP@
Molecular Formula
C6H5NO2
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 14.2857142857143%
N: 7.14285714285714%
Weight
123.111
Programa de Cálculo
G16
SMILES
C[C@]12O[C@@H]3[C@@]1(C#N)O[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c1-5-3-4(8-5)6(5,2-7)9-3/h3-4H,1H3/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DSGNOYGUPGYFSA-UNTFVMJOSA-N