Geometry & MOs

Info

ID:	71431
PubChem CID:	48414848
Reduced:	NO2C9H12 (2)
Stoich.:	AB2C9D12 (2)
Weight, g/mol:	301.142641
ΔH_f, kcal/mol:	-74.95
Dipole, Da:	2.97
IP(EA), eV:	-8.93(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C(=O)N2CCN(CC2)CCC#C)OC)OC

DOS

IR

Vibrations