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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
1761
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](C1)[C@@]1(C)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N/c1-5-3-6(5,2)4-7/h5H,3H2,1-2H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZWECSSDPWNBWLT-PHDIDXHHSA-N