Geometry & MOs

Info

ID:	205722
PubChem CID:	80143715
Reduced:	BrON2C9H15 (1)
Stoich.:	ABC2D9E15 (1)
Weight, g/mol:	326.98547
ΔH_f, kcal/mol:	-36.38
Dipole, Da:	5.85
IP(EA), eV:	-8.93(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-(methoxymethyl)-2-(3-nitrophenyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCC1=C(C(=O)N(N1)C(C)(C)C)Br

DOS

IR

Vibrations