Geometry & MOs

Info

ID:	49173
PubChem CID:	11528787
Reduced:	NOH13C16 (1)
Stoich.:	ABC13D16 (1)
Weight, g/mol:	235.0667
ΔH_f, kcal/mol:	69.59
Dipole, Da:	2.82
IP(EA), eV:	-9.38(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-2-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene

Drug info:

PubChemData

Smile

CC#CC(=O)C(C1=CC=CC=C1)C2=CC=CC=N2

DOS

IR

Vibrations