Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
34828
Molecular Scaffold
dnfH@JAJ[hPjIjjjlaXb`@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@@H]2N[C@H]1[C@@]21OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-1-3-4-6(2-9-6)5(3)8-4/h3-5,8H,2H2/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQMWNETVQNZIPN-MOOBDJKMSA-N