Geometry & MOs

Info

ID:	374890
PubChem CID:	131349667
Reduced:	BrON3H6C10 (1)
Stoich.:	ABC3D6E10 (1)
Weight, g/mol:	220.048407
ΔH_f, kcal/mol:	50.75
Dipole, Da:	2.89
IP(EA), eV:	-9.82(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyano-4-methyl-2-nitrophenyl)acetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2C(=NNC2=O)C#N)Br

DOS

IR

Vibrations