Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
34813
Molecular Scaffold
dndD@@YJYTKJijjjbaHlUP@
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
N#C[C@H]1[C@H]2O[C@@H]1[C@H]1O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c7-1-2-3-5-6(9-5)4(2)8-3/h2-6H/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MUGTVUMESMABLF-BXKVDMCESA-N