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January 28, 2026
C6H9N
Datos Químicos de C6H9N
ID
1698
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C6H9N
Elemental Composition %
C: 37.5%
H: 56.25%
O: 0%
N: 6.25%
Weight
95.1445
Programa de Cálculo
G16
SMILES
CC1(CCC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N/c1-6(5-7)3-2-4-6/h2-4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTOOTCYFFLHCRY-UHFFFAOYSA-N