Geometry & MOs

Info

ID:	374426
PubChem CID:	131329089
Reduced:	BrNOF2H6C9 (1)
Stoich.:	ABCD2E6F9 (1)
Weight, g/mol:	232.975882
ΔH_f, kcal/mol:	-97.01
Dipole, Da:	4.74
IP(EA), eV:	-10.07(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dichloro-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1CC#N)C(F)F)O)Br

DOS

IR

Vibrations