96-56-0 Purity
96%
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Specification
The molecular formula is C8H7BrN2O2.
It was created on 2006-10-26 and last modified on 2023-12-30.
It is found in Axinella verrucosa, Stylissa carteri, and other organisms.
The IUPAC name is 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.
The InChI is InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13).
The Canonical SMILES is C1CNC(=O)C2=C(C1=O)C=C(N2)Br.
The molecular weight is 243.06 g/mol.
It has 2 hydrogen bond donor counts.
The XLogP3-AA value is 0.8.
Yes, the compound is canonicalized.