CAS
27684-84-0 Purity
96%
27684-84-0 Purity
96%
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Specification
The molecular formula is C7H4BrN3O2.
The molecular weight is 242.03 g/mol.
The IUPAC name is 5-bromo-4-nitro-1H-benzimidazole.
The InChI is InChI=1S/C7H4BrN3O2/c8-4-1-2-5-6(10-3-9-5)7(4)11(12)13/h1-3H,(H,9,10).
The InChIKey is DIXVWNMTELJZIY-UHFFFAOYSA-N.
The Canonical SMILES is C1=CC(=C(C2=C1NC=N2)[N+](=O)[O-])Br.
The CAS number is 281190-51-0.
The XLogP3-AA value is 2.
It has 3 hydrogen bond acceptors.
Yes, it is a canonicalized compound.