Geometry & MOs

Info

ID:	313498
PubChem CID:	126615109
Reduced:	N2O2C9H11 (4)
Stoich.:	A2B2C9D11 (4)
Weight, g/mol:	224.061949
ΔH_f, kcal/mol:	-239.6
Dipole, Da:	6.84
IP(EA), eV:	-8.39(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-nitro-2-(trimethyl-lambda4-sulfanyl)benzonitrile

Drug info:

PubChemData

Smile

CCNC(=O)C1=NN/C(=C\2/C=C(C(=CC2=O)O)C(C)C)/N1C3=CC=C(C=C3)OC4CCN(CC4)C5=NC=C(N=C5)C(=O)NC6CC(OC(C6O)C)O

DOS

IR

Vibrations