Geometry & MOs

Info

ID:	257364
PubChem CID:	103145503
Reduced:	N3O3C14H17 (1)
Stoich.:	A3B3C14D17 (1)
Weight, g/mol:	261.111341
ΔH_f, kcal/mol:	-29.37
Dipole, Da:	6.53
IP(EA), eV:	-9.68(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-N-(2,5-dimethyl-4-nitrophenyl)butanamide

Drug info:

PubChemData

Smile

CCCC(C#N)C(=O)NC1=C(C=C(C(=C1)C)[N+](=O)[O-])C

DOS

IR

Vibrations