Geometry & MOs

Info

ID:	216546
PubChem CID:	85086399
Reduced:	ClNO2C15H18 (1)
Stoich.:	ABC2D15E18 (1)
Weight, g/mol:	278.98949
ΔH_f, kcal/mol:	-40.71
Dipole, Da:	3.65
IP(EA), eV:	-8.91(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-2-isocyano-3-(4-methylphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(CC#N)C(C=CC1=CC(=C(C=C1)Cl)OC)OC

DOS

IR

Vibrations