Geometry & MOs

Info

ID:	21814
PubChem CID:	591493
Reduced:	NO4C15H21 (1)
Stoich.:	AB4C15D21 (1)
Weight, g/mol:	279.147058
ΔH_f, kcal/mol:	-103.83
Dipole, Da:	5.32
IP(EA), eV:	-10.82(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

octan-2-yl 4-nitrobenzoate

Drug info:

PubChemData

Smile

CCCCCCC(C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations