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January 28, 2026
C5H9NC2HCH
Datos Químicos de C5H9NC2HCH
ID
35705
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H9NC2HCH
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
[CH2]C[CH]N1CC1.C#[C].[H].[C]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N.C2H2.CH4.H2/c1-2-3-6-4-5-6;1-2;;/h3H,1-2,4-5H2;1-2H;1H4;1H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WKSHUYCTJUEDMG-UHFFFAOYSA-N