Geometry & MOs

Info

ID:	390078
PubChem CID:	134996960
Reduced:	N6O12C33H46 (1)
Stoich.:	A6B12C33D46 (1)
Weight, g/mol:	349.116152
ΔH_f, kcal/mol:	-337.16
Dipole, Da:	1.51
IP(EA), eV:	-9.5(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(4-nitrophenyl)-(2-oxocyclopentyl)methyl]propanedioate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)N(C)CC2=CC=CC=C2)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])(C(=O)OC(C)(C)C)[N+](=O)[O-]

DOS

IR

Vibrations