ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate

C11H10F3NO3 — CID 169480857

IUPACethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-2-18-9(16)4-3-7-5-8(11(12,13)14)10(17)15-6-7/h3-6H,2H2,1H3,(H,15,17)
InChIKeyXWERMUQCJJINLF-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.97
Rot. Bonds3

About ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate

ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate (PubChem CID 169480857) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
PubChem CID169480857
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-2-18-9(16)4-3-7-5-8(11(12,13)14)10(17)15-6-7/h3-6H,2H2,1H3,(H,15,17)
InChIKeyXWERMUQCJJINLF-UHFFFAOYSA-N
XLogP1.97
TPSA59.16 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 ≤ 51.97
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

ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170499793
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate (CID 169480857) is ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate is CCOC(=O)C=Cc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate?
The InChIKey is XWERMUQCJJINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-2-18-9(16)4-3-7-5-8(11(12,13)14)10(17)15-6-7/h3-6H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate?
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate has a molecular weight of 261.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate is sourced from PubChem (CID 169480857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).