Geometry & MOs

Info

ID:	197324
PubChem CID:	78952476
Reduced:	ClN3O3C12H16 (1)
Stoich.:	AB3C3D12E16 (1)
Weight, g/mol:	263.113073
ΔH_f, kcal/mol:	-37.73
Dipole, Da:	7.94
IP(EA), eV:	-8.85(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-N-methyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine

Drug info:

PubChemData

Smile

CN1CCOC(C1)CNC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations