Geometry & MOs

Info

ID:	252904
PubChem CID:	103114872
Reduced:	ClFN2O2H14C15 (1)
Stoich.:	ABC2D2E14F15 (1)
Weight, g/mol:	232.121178
ΔH_f, kcal/mol:	-21.65
Dipole, Da:	5.23
IP(EA), eV:	-9.66(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-methyl-3-nitrophenyl)methyl]pent-1-yn-3-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNCC2=C(C=C(C=C2)F)Cl

DOS

IR

Vibrations