Geometry & MOs

Info

ID:	247629
PubChem CID:	103072465
Reduced:	N4O4C13H20 (1)
Stoich.:	A4B4C13D20 (1)
Weight, g/mol:	258.088353
ΔH_f, kcal/mol:	-79.6
Dipole, Da:	6.43
IP(EA), eV:	-8.98(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine

Drug info:

PubChemData

Smile

CCCNCC(=C)CN1C(=O)C(=CN(C1=O)CC)[N+](=O)[O-]

DOS

IR

Vibrations