Geometry & MOs

Info

ID:	217384
PubChem CID:	85087736
Reduced:	BrN2O5C13H15 (1)
Stoich.:	AB2C5D13E15 (1)
Weight, g/mol:	359.063009
ΔH_f, kcal/mol:	-120.14
Dipole, Da:	3.18
IP(EA), eV:	-9.06(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-nitrophenyl)-2-[5-(trifluoromethyl)benzotriazol-2-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)N2CCC2C(=O)NO)Br)OC

DOS

IR

Vibrations