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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
48657
Molecular Scaffold
gJx@@eKEcUT@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#C[C@]1(CC2)N[C@]12C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-3-5-1-2-6(5,4-9)8-5/h4,8H,1-2H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KVLCKDXLWLIBKF-NTSWFWBYSA-N