Geometry & MOs

Info

ID:	373326
PubChem CID:	131313318
Reduced:	BrNO3C10H10 (1)
Stoich.:	ABC3D10E10 (1)
Weight, g/mol:	217.121512
ΔH_f, kcal/mol:	-82.6
Dipole, Da:	4.0
IP(EA), eV:	-9.37(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-(2-aminoethyl)-2-methyl-1H-pyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C(C(=O)N1)Br)C2CC2

DOS

IR

Vibrations