Geometry & MOs

Info

ID:	183181
PubChem CID:	76987064
Reduced:	BrN3O4C12H12 (1)
Stoich.:	AB3C4D12E12 (1)
Weight, g/mol:	263.090606
ΔH_f, kcal/mol:	-21.55
Dipole, Da:	6.18
IP(EA), eV:	-10.4(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-hydroxybutan-2-yl)-6-nitro-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

COCC(CC1=CC2=NC=NC(=O)C2C=C1[N+](=O)[O-])Br

DOS

IR

Vibrations