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

C10H8F3NO3 — CID 76993603

IUPAC4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESO=C(O)C=CCn1cc(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)
InChIKeyLGVXNEJVYUOQDD-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.51
Rot. Bonds3

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

4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (PubChem CID 76993603) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
PubChem CID76993603
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESO=C(O)C=CCn1cc(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)
InChIKeyLGVXNEJVYUOQDD-UHFFFAOYSA-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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Related Compounds

2-(2-Oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl)acetic acid
CID 702585
3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanoic acid
CID 2737090
1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 21885875
1-Ethyl-5-fluoro-6-oxopyridine-3-carboxylic acid
CID 21885833
1-(2,2-Difluoroethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 21885835
1-(3-Fluoropropyl)-1,2-dihydro-2-oxo-4-pyridinecarboxylic acid
CID 44600577
1-(2-Fluoroethyl)-2-oxopyridine-4-carboxylic acid
CID 44600737
2-Oxo-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-4-carboxylic acid
CID 44600739
2-Oxo-1-(4,4,4-trifluorobutyl)pyridine-4-carboxylic acid
CID 44600740
1-(4,4-Difluorobut-3-enyl)-2-oxopyridine-4-carboxylic acid
CID 44600742
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-4-carboxylic acid
CID 59354924
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylic acid
CID 61727409

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The IUPAC name of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (CID 76993603) is 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is O=C(O)C=CCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The InChIKey is LGVXNEJVYUOQDD-UHFFFAOYSA-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).
What are the key properties of 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
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 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 76993603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).