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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
2972
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H9N
Elemental Composition %
C: 37.5%
H: 56.25%
O: 0%
N: 6.25%
Weight
95.1445
Programa de Cálculo
G16
SMILES
C[C@H](C1CC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N/c1-5(4-7)6-2-3-6/h5-6H,2-3H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XIXPBVLOLRFPNE-YFKPBYRVSA-N