Geometry & MOs

Info

ID:	17664
PubChem CID:	510800
Reduced:	NO2C6H6 (2)
Stoich.:	AB2C6D6 (2)
Weight, g/mol:	248.079707
ΔH_f, kcal/mol:	-102.7
Dipole, Da:	4.42
IP(EA), eV:	-9.9(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(3-cyanopropyl)pyrrol-2-yl]-2,4-dioxobutanoic acid

Drug info:

PubChemData

Smile

C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CCCC#N

DOS

IR

Vibrations