Geometry & MOs

Info

ID:

437611

PubChem CID:

135226658

Reduced:

Br2O3H9N9C15 (1)

Stoich.:

A2B3C9D9E15 (1)

Weight, g/mol:

556.02561

ΔHf, kcal/mol:

158.65

Dipole, Da:

9.73

IP(EA), eV:

 -8.88(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-bromo-2-[(2E,4Z,7E)-8-[4-bromo-5-methylidene-3-(methylideneamino)-1H-pyrazol-2-yl]-3,7-dimethyl-5-nitronona-2,4,7-trien-2-yl]-3-methyl-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

C1C(=C2N=CC(=CN2N1)C3=C(C(=NN3)C4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-])Br

DOS

IR

Vibrations