Geometry & MOs

Info

ID:	433395
PubChem CID:	135173532
Reduced:	BrON4H15C16 (1)
Stoich.:	ABC4D15E16 (1)
Weight, g/mol:	135.068414
ΔH_f, kcal/mol:	71.02
Dipole, Da:	7.46
IP(EA), eV:	-8.81(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z,5Z)-2-isocyanatohepta-1,3,5-triene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C=C(C(=N2)C3=CC=NC=C3)Br)OCCN

DOS

IR

Vibrations