Geometry & MOs

Info

ID:	402438
PubChem CID:	135055961
Reduced:	N2O4C21H26 (1)
Stoich.:	A2B4C21D26 (1)
Weight, g/mol:	294.157957
ΔH_f, kcal/mol:	-92.42
Dipole, Da:	5.74
IP(EA), eV:	-9.44(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]([C@@H](CC2=CC=CC=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C

DOS

IR

Vibrations