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January 28, 2026
C4H2N2O
Datos Químicos de C4H2N2O
ID
2816
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C4H2N2O
Elemental Composition %
C: 44.4444444444444%
H: 22.2222222222222%
O: 11.1111111111111%
N: 22.2222222222222%
Weight
94.0729
Programa de Cálculo
G16
SMILES
N#C[C@@H]1O[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H2N2O/c5-1-3-4(2-6)7-3/h3-4H/t3-,4+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OCNCPWDJFLOERA-ZXZARUISSA-N