Geometry & MOs

Info

ID:	397471
PubChem CID:	135030256
Reduced:	O2N3H17C20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	116.03
Dipole, Da:	4.47
IP(EA), eV:	-8.88(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-4-nitro-N-(3-phenylprop-2-ynyl)-2H-pyrrol-5-amine

Drug info:

PubChemData

Smile

C1/C(=C\C2=CC=CC=C2)/N(C(=N1)/C=[N+](\O)/[O-])CC#CC3=CC=CC=C3

DOS

IR

Vibrations