Geometry & MOs

Info

ID:	371792
PubChem CID:	131271677
Reduced:	NO3C11H11 (1)
Stoich.:	AB3C11D11 (1)
Weight, g/mol:	268.96876
ΔH_f, kcal/mol:	-90.89
Dipole, Da:	8.07
IP(EA), eV:	-9.37(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-bromo-4-cyano-3-(hydroxymethyl)benzoate

Drug info:

PubChemData

Smile

CC1(C=CC2=C(O1)C=CC(=N2)C(=O)O)C

DOS

IR

Vibrations