2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one

C6H3F3N2O3 — CID 130766616

IUPAC2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]cc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)3-2-10-5(11(13)14)1-4(3)12/h1-2H,(H,10,12)
InChIKeyMTOYOEOLIYVVON-UHFFFAOYSA-N
MW208.09 g/mol
LogP1.30
Rot. Bonds1

About 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one

2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 130766616) has the molecular formula C6H3F3N2O3 and a molecular weight of 208.09 g/mol. Its IUPAC name is 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID130766616
Molecular FormulaC6H3F3N2O3
Molecular Weight208.09 g/mol
Exact Mass208.01
IUPAC Name2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]cc1C(F)(F)F
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)3-2-10-5(11(13)14)1-4(3)12/h1-2H,(H,10,12)
InChIKeyMTOYOEOLIYVVON-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'}

Analyze 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one (CID 130766616) is 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc([N+](=O)[O-])[nH]cc1C(F)(F)F.
What is the InChIKey of 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is MTOYOEOLIYVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O3/c7-6(8,9)3-2-10-5(11(13)14)1-4(3)12/h1-2H,(H,10,12).
What are the key properties of 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one?
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-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 2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130766616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).