(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid

C11H10F3NO3 — CID 55235943

IUPAC(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H10F3NO3/c1-7(4-10(17)18)5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18)/b7-4+
InChIKeyGUUKLBMFOKTKMM-QPJJXVBHSA-N
MW261.20 g/mol
LogP1.90
Rot. Bonds3

About (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid

(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (PubChem CID 55235943) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
PubChem CID55235943
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H10F3NO3/c1-7(4-10(17)18)5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18)/b7-4+
InChIKeyGUUKLBMFOKTKMM-QPJJXVBHSA-N
XLogP1.90
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (CID 55235943) is (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is C/C(=C\C(=O)O)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The InChIKey is GUUKLBMFOKTKMM-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-7(4-10(17)18)5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid has a molecular weight of 261.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 55235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).