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January 28, 2026
C6H10N2
Datos Químicos de C6H10N2
ID
15775
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H10N2
Elemental Composition %
C: 33.3333333333333%
H: 55.5555555555556%
O: 0%
N: 11.1111111111111%
Weight
110.159
Programa de Cálculo
G16
SMILES
C[C@@H](CC#N)[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2/c1-5(2-3-7)6-4-8-6/h5-6,8H,2,4H2,1H3/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IYKIXEZHVWLXNB-NTSWFWBYSA-N