Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H5NO
Datos Químicos de C5H5NO
ID
3380
Molecular Scaffold
gJq@@eLmcUThl`@
Molecular Formula
C5H5NO
Elemental Composition %
C: 41.6666666666667%
H: 41.6666666666667%
O: 8.33333333333333%
N: 8.33333333333333%
Weight
95.1007
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@@H]2OC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO/c6-1-3-4-2-7-5(3)4/h3-5H,2H2/t3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OKHNYTLQLMFRAS-WDCZJNDASA-N