Geometry & MOs

Info

ID:	50343
PubChem CID:	12012865
Reduced:	ON2C16H16 (1)
Stoich.:	AB2C16D16 (1)
Weight, g/mol:	330.03678
ΔH_f, kcal/mol:	17.45
Dipole, Da:	4.65
IP(EA), eV:	-8.03(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-2-bromo-4-methyl-6-(1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=C/C(=C\2/CCNC3=CC=CC=C3N2)/C(=O)C=C1

DOS

IR

Vibrations