1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C13H15F3N2O2 — CID 11022536

IUPAC1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)c(C(F)(F)F)cc1=O
InChIInChI=1S/C13H15F3N2O2/c1-2-3-4-5-6-18-11(19)7-10(13(14,15)16)9(8-17)12(18)20/h7,20H,2-6H2,1H3
InChIKeyOVWYHWXLNFCWEG-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.02
Rot. Bonds5

About 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11022536) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11022536
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)c(C(F)(F)F)cc1=O
InChIInChI=1S/C13H15F3N2O2/c1-2-3-4-5-6-18-11(19)7-10(13(14,15)16)9(8-17)12(18)20/h7,20H,2-6H2,1H3
InChIKeyOVWYHWXLNFCWEG-UHFFFAOYSA-N
XLogP3.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarbonitrile, 1-butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-
CID 170159
6-Hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 1504761
6-Hydroxy-4-methyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
CID 704165
1-Dodecyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 15538513
1-Hexyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
CID 93716
2-Hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 54226750
1-Hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034242
2-Hydroxy-1-(2-methylpropyl)-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59482259
2-Hydroxy-6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 70269886
1-Ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 139839216
1-[2-(Diethylamino)ethyl]-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 140318539
1-(2-Ethylhexyl)-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 140318540

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11022536) is 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCCCn1c(O)c(C#N)c(C(F)(F)F)cc1=O.
What is the InChIKey of 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OVWYHWXLNFCWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-2-3-4-5-6-18-11(19)7-10(13(14,15)16)9(8-17)12(18)20/h7,20H,2-6H2,1H3.
What are the key properties of 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 288.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11022536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).