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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
69296
Molecular Scaffold
gGy@BDf[DujjaP@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C[C@@](C1)(C2=O)N1[C@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c1-6-3-8(6)4(2-7)5(6)9/h4,8H,3H2,1H3/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AYHFKCAENXADKP-INEUFUBQSA-N