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

C10H8F3NO3 — CID 63279570

IUPAC(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESO=C(O)/C=C/Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)7-3-4-8(15)14(6-7)5-1-2-9(16)17/h1-4,6H,5H2,(H,16,17)/b2-1+
InChIKeyLGVXNEJVYUOQDD-OWOJBTEDSA-N
MW247.17 g/mol
LogP1.51
Rot. Bonds3

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

(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (PubChem CID 63279570) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
PubChem CID63279570
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESO=C(O)/C=C/Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)7-3-4-8(15)14(6-7)5-1-2-9(16)17/h1-4,6H,5H2,(H,16,17)/b2-1+
InChIKeyLGVXNEJVYUOQDD-OWOJBTEDSA-N
XLogP1.51
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.51
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)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The IUPAC name of (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (CID 63279570) is (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is O=C(O)/C=C/Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The InChIKey is LGVXNEJVYUOQDD-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)7-3-4-8(15)14(6-7)5-1-2-9(16)17/h1-4,6H,5H2,(H,16,17)/b2-1+.
What are the key properties of (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid has a molecular weight of 247.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 63279570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).