Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
44522
Molecular Scaffold
diuH@LDLdTTJJf{aijjhdUIetABEeX
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([CH]1)O[C@@H]2[C@@]1[C@@H]1N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c7-3-1-2-4-5(8-4)6(2)9-3/h1-2,4-8H/t2-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRVDMFMYLPKHKV-KBCXORAVSA-N