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

C11H10F3NO3 — CID 77074714

IUPAC2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESCC(=CCn1cc(C(F)(F)F)ccc1=O)C(=O)O
InChIInChI=1S/C11H10F3NO3/c1-7(10(17)18)4-5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyIUPRIPHJMQQWNP-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.90
Rot. Bonds3

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

2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (PubChem CID 77074714) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
PubChem CID77074714
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
SMILESCC(=CCn1cc(C(F)(F)F)ccc1=O)C(=O)O
InChIInChI=1S/C11H10F3NO3/c1-7(10(17)18)4-5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyIUPRIPHJMQQWNP-UHFFFAOYSA-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 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid (CID 77074714) is 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is CC(=CCn1cc(C(F)(F)F)ccc1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
The InChIKey is IUPRIPHJMQQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-7(10(17)18)4-5-15-6-8(11(12,13)14)2-3-9(15)16/h2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid?
2-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 2-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 77074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).