Geometry & MOs

Info

ID:	227244
PubChem CID:	87560800
Reduced:	ClF2S2N8O8C44H49 (1)
Stoich.:	AB2C2D8E8F44G49 (1)
Weight, g/mol:	154.037842
ΔH_f, kcal/mol:	-277.93
Dipole, Da:	8.68
IP(EA), eV:	-9.68(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-diisocyanatobutan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)N2C(=CC(=N2)CN(CC(C)(C)C)C(=O)O)S(=O)(=O)C3=CN=CC=C3.CC1=C(C=C(C=C1)F)N2C(=CC(=N2)C(C(C)(C)C)OC(=O)NC)S(=O)(=O)C3=CN=C(C=C3)Cl

DOS

IR

Vibrations