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

C9H5F3N2O2 — CID 142172938

IUPAC1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(C)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C9H5F3N2O2/c1-4-6(9(10,11)12)5(3-13)8(16)14(2)7(4)15/h1H2,2H3
InChIKeyPTNGEUGLQHEZQE-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.92
Rot. Bonds

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

1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 142172938) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID142172938
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C1C(=O)N(C)C(=O)C(C#N)=C1C(F)(F)F
InChIInChI=1S/C9H5F3N2O2/c1-4-6(9(10,11)12)5(3-13)8(16)14(2)7(4)15/h1H2,2H3
InChIKeyPTNGEUGLQHEZQE-UHFFFAOYSA-N
XLogP0.92
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.92
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

1,3-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
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
5-Ethylidene-1,4-dimethyl-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 171037472
1-Methyl-5-methylene-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 172676178
1-Butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 23558463
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
4-Methyl-5-methylidene-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 59034217

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 142172938) is 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C1C(=O)N(C)C(=O)C(C#N)=C1C(F)(F)F.
What is the InChIKey of 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PTNGEUGLQHEZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c1-4-6(9(10,11)12)5(3-13)8(16)14(2)7(4)15/h1H2,2H3.
What are the key properties of 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 230.14 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 142172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).