Geometry & MOs

Info

ID:	373819
PubChem CID:	131320358
Reduced:	BrO2N3C10H10 (1)
Stoich.:	AB2C3D10E10 (1)
Weight, g/mol:	192.126263
ΔH_f, kcal/mol:	-16.04
Dipole, Da:	5.25
IP(EA), eV:	-9.19(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(azepan-1-yl)-1H-pyrrole-3-carbaldehyde

Drug info:

PubChemData

Smile

CC1=C(N2C(=C(C=NC2=N1)Br)C(=O)OC)C

DOS

IR

Vibrations