Geometry & MOs

Info

ID:	217007
PubChem CID:	85087111
Reduced:	O3N6H14C15 (1)
Stoich.:	A3B6C14D15 (1)
Weight, g/mol:	324.132136
ΔH_f, kcal/mol:	88.68
Dipole, Da:	3.36
IP(EA), eV:	-8.95(-2.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

octan-2-yl 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

CCC1=CNC2N1C3C=C(C(=CC3=NC2=O)[N+](=O)[O-])N4C=CN=C4

DOS

IR

Vibrations