methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate

C12H12F3NO3 — CID 81318677

IUPACmethyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H12F3NO3/c1-8(11(18)19-2)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,7H2,1-2H3/b8-6+
InChIKeyMJKBOVIMBGEIRI-SOFGYWHQSA-N
MW275.23 g/mol
LogP1.99
Rot. Bonds3

About methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate

methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate (PubChem CID 81318677) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate
PubChem CID81318677
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCOC(=O)/C(C)=C/Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H12F3NO3/c1-8(11(18)19-2)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,7H2,1-2H3/b8-6+
InChIKeyMJKBOVIMBGEIRI-SOFGYWHQSA-N
XLogP1.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate (CID 81318677) is methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate is COC(=O)/C(C)=C/Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The InChIKey is MJKBOVIMBGEIRI-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(11(18)19-2)6-7-16-9(12(13,14)15)4-3-5-10(16)17/h3-6H,7H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate has a molecular weight of 275.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate is sourced from PubChem (CID 81318677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).