Geometry & MOs

Info

ID:	256856
PubChem CID:	103141882
Reduced:	O2N3C15H19 (1)
Stoich.:	A2B3C15D19 (1)
Weight, g/mol:	269.116427
ΔH_f, kcal/mol:	8.58
Dipole, Da:	9.81
IP(EA), eV:	-8.97(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-hex-5-yn-3-yl-5-nitroisoquinolin-8-amine

Drug info:

PubChemData

Smile

CC(C(C)(C)C)NC1=C2C=NC=CC2=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations