Geometry & MOs

Info

ID:	22648
PubChem CID:	598202
Reduced:	BrO2N4H7C9 (1)
Stoich.:	AB2C4D7E9 (1)
Weight, g/mol:	281.97524
ΔH_f, kcal/mol:	87.24
Dipole, Da:	6.57
IP(EA), eV:	-10.21(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-bromophenyl)methyl]-3-nitro-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)CN2C=NC(=N2)[N+](=O)[O-]

DOS

IR

Vibrations