Geometry & MOs

Info

ID:	248171
PubChem CID:	103079430
Reduced:	O2N5C13H13 (1)
Stoich.:	A2B5C13D13 (1)
Weight, g/mol:	223.106925
ΔH_f, kcal/mol:	94.77
Dipole, Da:	5.05
IP(EA), eV:	-9.04(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[ethyl-(1-methyl-4-nitropyrazol-3-yl)amino]propanenitrile

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)N(CCC#N)C2=CC=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations