Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H6N2O
Datos Químicos de C5H6N2O
ID
16044
Molecular Scaffold
gJq@@eLmcUUI@@
Molecular Formula
C5H6N2O
Elemental Composition %
C: 35.7142857142857%
H: 42.8571428571429%
O: 7.14285714285714%
N: 14.2857142857143%
Weight
110.116
Programa de Cálculo
G16
SMILES
N[C@@H]([C@H]1OC2)[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O/c6-1-5-2-8-4(5)3(5)7/h3-4H,2,7H2/t3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SXRJRRKDYRYKHQ-WDCZJNDASA-N