3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one

C6H3F3N2O3 — CID 2775093

IUPAC3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
InChIKeyJYXKHKBZLLIWEV-UHFFFAOYSA-N
MW208.09 g/mol
LogP1.30
Rot. Bonds1

About 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one

3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 2775093) has the molecular formula C6H3F3N2O3 and a molecular weight of 208.09 g/mol. Its IUPAC name is 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID2775093
Molecular FormulaC6H3F3N2O3
Molecular Weight208.09 g/mol
Exact Mass208.01
IUPAC Name3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
InChIKeyJYXKHKBZLLIWEV-UHFFFAOYSA-N
XLogP1.30
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one (CID 2775093) is 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is JYXKHKBZLLIWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12).
What are the key properties of 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one?
3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 208.09 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 2775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).