Geometry & MOs

Info

ID:	401605
PubChem CID:	135051817
Reduced:	NPO3H22C25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	201.115364
ΔH_f, kcal/mol:	-29.27
Dipole, Da:	2.22
IP(EA), eV:	-8.39(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-isocyano-3-methylphenyl)pentan-2-one

Drug info:

PubChemData

Smile

CN(CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3C(=O)C4=CC=CO4

DOS

IR

Vibrations