Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
48667
Molecular Scaffold
dnFH@JAIebZfZZjLP@
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
O=C[C@]1(C=C2)N[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c8-3-6-2-1-4(9)5(6)7-6/h1-3,5,7H/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZTCPUPADBAHCFM-WDSKDSINSA-N