Geometry & MOs

Info

ID:	444478
PubChem CID:	135262592
Reduced:	BrO2N5H42C55 (1)
Stoich.:	AB2C5D42E55 (1)
Weight, g/mol:	289.00759
ΔH_f, kcal/mol:	265.99
Dipole, Da:	1.8
IP(EA), eV:	-7.94(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-iodo-2-methyl-6-pyrrolidin-1-ylpyrimidine

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1C[C@H]1C2=NC=C(C=C2)Br.C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)N3

DOS

IR

Vibrations