Geometry & MOs

Info

ID:	447448
PubChem CID:	135282961
Reduced:	BrN2O2C12H17 (1)
Stoich.:	AB2C2D12E17 (1)
Weight, g/mol:	344.140389
ΔH_f, kcal/mol:	-101.82
Dipole, Da:	2.13
IP(EA), eV:	-9.73(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-chloropyrimidin-4-yl)benzonitrile

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)CNC(=O)OC(C)(C)C)Br

DOS

IR

Vibrations