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

C12H11F3N2O2 — CID 59034213

IUPAC1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-3-4-5-17-10(18)7(2)9(12(13,14)15)8(6-16)11(17)19/h2-5H2,1H3
InChIKeyNTPHVOUBVFJYEG-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.09
Rot. Bonds3

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

1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59034213) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59034213
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-3-4-5-17-10(18)7(2)9(12(13,14)15)8(6-16)11(17)19/h2-5H2,1H3
InChIKeyNTPHVOUBVFJYEG-UHFFFAOYSA-N
XLogP2.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CID 15332744
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-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
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
4-methyl-1-(2-methylpropyl)-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 50885397
1-Ethyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
CID 57879705
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59034213) is 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C(F)(F)F.
What is the InChIKey of 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NTPHVOUBVFJYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-3-4-5-17-10(18)7(2)9(12(13,14)15)8(6-16)11(17)19/h2-5H2,1H3.
What are the key properties of 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 272.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).