1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile

C8H5F3N2O2 — CID 54461668

IUPAC1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
SMILESCN1C(=O)CC(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C8H5F3N2O2/c1-13-6(14)2-5(8(9,10)11)4(3-12)7(13)15/h2H2,1H3
InChIKeyXCAJOIHUADNAEW-UHFFFAOYSA-N
MW218.13 g/mol
LogP0.76
Rot. Bonds

About 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile

1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile (PubChem CID 54461668) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
PubChem CID54461668
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
SMILESCN1C(=O)CC(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C8H5F3N2O2/c1-13-6(14)2-5(8(9,10)11)4(3-12)7(13)15/h2H2,1H3
InChIKeyXCAJOIHUADNAEW-UHFFFAOYSA-N
XLogP0.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CID 15332744
1-Butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034213
1-Hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034242
5-Methylidene-2,6-dioxo-1-propyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034244
1-Methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 142172938
sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile
CID 91980030
4-methyl-1-(2-methylpropyl)-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 50885397
1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 68823254
1-Ethyl-1,2,5,6-tetrahydro-4-methyl-2,6-dioxo-3-pyridinecarbonitrile
CID 86177033
1,4-Dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile
CID 90877373
4-methyl-2,6-dioxo-1-propyl-3H-pyridine-5-carbonitrile
CID 45920284
1-[3-(Dimethylamino)propyl]-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 137917461

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile?
The IUPAC name of 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile (CID 54461668) is 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile?
The canonical SMILES for 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile is CN1C(=O)CC(C(F)(F)F)=C(C#N)C1=O.
What is the InChIKey of 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile?
The InChIKey is XCAJOIHUADNAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c1-13-6(14)2-5(8(9,10)11)4(3-12)7(13)15/h2H2,1H3.
What are the key properties of 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile?
1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile has a molecular weight of 218.13 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 54461668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).