Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
18813
Molecular Scaffold
daVD@LCdifrZfkjZjhdaRdr@
Molecular Formula
C5H5NO2
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 15.3846153846154%
N: 7.69230769230769%
Weight
111.1
Programa de Cálculo
G16
SMILES
N=C1O[C@H]2[C@H]3O[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c6-5-4-1-2(7-4)3(1)8-5/h1-4,6H/t1-,2+,3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZQTSNHYFWWCFQJ-XHGCLVTGSA-N