Geometry & MOs

Info

ID:	338160
PubChem CID:	127258852
Reduced:	BrN2O4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	312.087685
ΔH_f, kcal/mol:	-65.46
Dipole, Da:	8.77
IP(EA), eV:	-9.68(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-chloro-4-[(E)-2-nitroprop-1-enyl]phenyl] N-butylcarbamate

Drug info:

PubChemData

Smile

CCCCNC(=O)OC1=C(C=C(C=C1)/C=C/[N+](=O)[O-])Br

DOS

IR

Vibrations