Geometry & MOs

Info

ID:	48146
PubChem CID:	10537485
Reduced:	NOH9C16 (1)
Stoich.:	ABC9D16 (1)
Weight, g/mol:	231.147058
ΔH_f, kcal/mol:	105.73
Dipole, Da:	3.73
IP(EA), eV:	-9.85(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-nitroethyl)heptan-4-yl acetate

Drug info:

PubChemData

Smile

C#CC1=CC(=CC=C1)C(=O)C2=CC=C(C=C2)C#N

DOS

IR

Vibrations