1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C14H15F3N2O2 — CID 59034242

IUPAC1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-3-4-5-6-7-19-12(20)9(2)11(14(15,16)17)10(8-18)13(19)21/h2-7H2,1H3
InChIKeyDFULSYRALXZABX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.87
Rot. Bonds5

About 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59034242) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59034242
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-3-4-5-6-7-19-12(20)9(2)11(14(15,16)17)10(8-18)13(19)21/h2-7H2,1H3
InChIKeyDFULSYRALXZABX-UHFFFAOYSA-N
XLogP2.87
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-Hexyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11022536
1,3-Dimethyl-5-methylidene-4-(trifluoromethyl)pyridine-2,6-dione
CID 53810611
1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
CID 54461668
1-Butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034213
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
5-Ethylidene-1,4-dimethyl-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 171037472
1-Butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 23558463
1-Ethyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034206
1,4-Dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034208
5-Methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile
CID 59034212
4-Methyl-5-methylidene-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 59034217

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59034242) is 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C(F)(F)F.
What is the InChIKey of 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DFULSYRALXZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-4-5-6-7-19-12(20)9(2)11(14(15,16)17)10(8-18)13(19)21/h2-7H2,1H3.
What are the key properties of 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 300.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59034242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).