methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate

C12H12F3NO3 — CID 77074715

IUPACmethyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H12F3NO3/c1-8(11(18)19-2)5-6-16-7-9(12(13,14)15)3-4-10(16)17/h3-5,7H,6H2,1-2H3
InChIKeyNYCHHJJDNMSBRZ-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate

methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate (PubChem CID 77074715) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate
PubChem CID77074715
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H12F3NO3/c1-8(11(18)19-2)5-6-16-7-9(12(13,14)15)3-4-10(16)17/h3-5,7H,6H2,1-2H3
InChIKeyNYCHHJJDNMSBRZ-UHFFFAOYSA-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'}

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Related Compounds

Methyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 597449
Methyl 6-oxo-1-(prop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxylate
CID 165877868
Methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate
CID 138966349
Methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
CID 14836999
Methyl 1-(difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 16079629
Methyl 1-ethyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylate
CID 117609805
Methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylate
CID 122513267
Methyl 1-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylate
CID 137376532
Methyl 4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylate
CID 137377285
Methyl 6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylate
CID 138039721
Methyl 5-fluoro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 139512262
ethyl (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 140146368

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate (CID 77074715) is methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate is COC(=O)C(C)=CCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The InChIKey is NYCHHJJDNMSBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(11(18)19-2)5-6-16-7-9(12(13,14)15)3-4-10(16)17/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
methyl 2-methyl-4-[2-oxo-5-(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 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoate is sourced from PubChem (CID 77074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).