Geometry & MOs

Info

ID:	373642
PubChem CID:	131318170
Reduced:	N4O4C13H20 (1)
Stoich.:	A4B4C13D20 (1)
Weight, g/mol:	281.00514
ΔH_f, kcal/mol:	-152.35
Dipole, Da:	7.97
IP(EA), eV:	-10.39(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(bromomethyl)-5-(2-cyanoethyl)benzoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1CCCC1N2C=C(N=N2)C(=O)O

DOS

IR

Vibrations