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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
95671
Molecular Scaffold
daFD@NADfUVyjZ`@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
CN(CCO1)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-7-3-2-6(8)9-5-4-7/h2-3H,4-5H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QBCIPVFDVWDJEX-UHFFFAOYSA-N