Geometry & MOs

Info

ID:	185702
PubChem CID:	77335370
Reduced:	O6N8C47H56 (1)
Stoich.:	A6B8C47D56 (1)
Weight, g/mol:	181.048741
ΔH_f, kcal/mol:	-191.5
Dipole, Da:	3.43
IP(EA), eV:	-8.41(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-nitro-6-prop-2-enyl-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC(C1=NC=C(N1)C2=CC3=C(C=C2)C=C(C=C3)C4=CC5=C(C=C4)C6=C(C=C5)NC(=N6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC)N(CC)C(=O)C(C(C)C)NC(=O)OC

DOS

IR

Vibrations