CAS
4487-59-6 Purity
98%
4487-59-6 Purity
98%
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Specification
The molecular formula is C6H3F3N2O3.
The molecular weight is 208.09 g/mol.
The IUPAC name is 5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one.
The InChI is InChI=1S/C6H3F3N2O3/c7-6(8,9)4-1-3(11(13)14)2-10-5(4)12/h1-2H,(H,10,12).
The InChIKey is BHUILUYFGJBXHQ-UHFFFAOYSA-N.
The canonical SMILES is C1=C(C(=O)NC=C1[N+](=O)[O-])C(F)(F)F.
There is 1 hydrogen bond donor count.
The hydrogen bond acceptor count is 6.
Yes, it is a canonicalized compound.
There are 14 heavy atoms.