Geometry & MOs

Info

ID:	397472
PubChem CID:	135030257
Reduced:	O2N3H17C20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	124.54
Dipole, Da:	3.17
IP(EA), eV:	-9.21(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-3-nitro-N-(3-phenylprop-2-ynyl)-1H-pyrrol-2-amine

Drug info:

PubChemData

Smile

C1C(=C(C(=N1)NCC#CC2=CC=CC=C2)[N+](=O)[O-])CC3=CC=CC=C3

DOS

IR

Vibrations