Geometry & MOs

Info

ID:	395493
PubChem CID:	135025592
Reduced:	NO3C24H27 (1)
Stoich.:	AB3C24D27 (1)
Weight, g/mol:	246.209599
ΔH_f, kcal/mol:	-69.67
Dipole, Da:	2.65
IP(EA), eV:	-8.6(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-4-pentyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine

Drug info:

PubChemData

Smile

CCOC(=O)C(C)(C)/C=C/C1=C(C=CC(=C1)C2=CC=CC=C2)OCCCC#N

DOS

IR

Vibrations