Geometry & MOs

Info

ID:	82362
PubChem CID:	49855939
Reduced:	BrFNO2H5C8 (1)
Stoich.:	ABCD2E5F8 (1)
Weight, g/mol:	286.215747
ΔH_f, kcal/mol:	-16.93
Dipole, Da:	4.15
IP(EA), eV:	-10.24(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=C(\[N+](=O)[O-])/Br)F

DOS

IR

Vibrations