Geometry & MOs

Info

ID:	26638
PubChem CID:	794398
Reduced:	NOC7H9 (2)
Stoich.:	ABC7D9 (2)
Weight, g/mol:	225.100108
ΔH_f, kcal/mol:	-62.2
Dipole, Da:	8.06
IP(EA), eV:	-9.16(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3,6,6-trimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one

Drug info:

PubChemData

Smile

CC1(CC2=C(C(=O)C1)C(C(=C(O2)N)C#N)(C)C)C

DOS

IR

Vibrations