Geometry & MOs

Info

ID:	402314
PubChem CID:	135055466
Reduced:	BrN2O4H17C20 (1)
Stoich.:	AB2C4D17E20 (1)
Weight, g/mol:	418.114042
ΔH_f, kcal/mol:	-97.76
Dipole, Da:	5.97
IP(EA), eV:	-9.76(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (NZ)-N-[(1,3-dioxoisoindol-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/N=C(/C1=CC=C(C=C1)Br)\N2C(=O)C3=CC=CC=C3C2=O

DOS

IR

Vibrations