Geometry & MOs

Info

ID:	339609
PubChem CID:	127261599
Reduced:	BrNO3C15H16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	231.125929
ΔH_f, kcal/mol:	-80.74
Dipole, Da:	2.05
IP(EA), eV:	-10.39(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-isocyanophenyl)methyl hexanoate

Drug info:

PubChemData

Smile

CCCCCC(=O)OCC(=O)C1=C(C=C(C=C1)Br)C#N

DOS

IR

Vibrations