Geometry & MOs

Info

ID:	441021
PubChem CID:	135232727
Reduced:	N3C14H17 (1)
Stoich.:	A3B14C17 (1)
Weight, g/mol:	427.062734
ΔH_f, kcal/mol:	69.12
Dipole, Da:	2.73
IP(EA), eV:	-8.29(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(8-nitro-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCCC1=C(C=CC(=C1)N2C=CC(=N2)N)C=C

DOS

IR

Vibrations