sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate

C9H5F3NNaO2 — CID 23688301

IUPACsodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate
SMILESO=C(/C=C(/[O-])C(F)(F)F)c1ccncc1.[Na+]
InChIInChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6;/h1-5,15H;/q;+1/p-1/b8-5+;
InChIKeyJMZXDTOCOADZSE-HAAWTFQLSA-M
MW239.13 g/mol
LogP-1.93
Rot. Bonds2

About sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate

sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate (PubChem CID 23688301) has the molecular formula C9H5F3NNaO2 and a molecular weight of 239.13 g/mol. Its IUPAC name is sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate.

Molecular Properties

Compound Namesodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate
PubChem CID23688301
Molecular FormulaC9H5F3NNaO2
Molecular Weight239.13 g/mol
Exact Mass239.02
IUPAC Namesodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate
SMILESO=C(/C=C(/[O-])C(F)(F)F)c1ccncc1.[Na+]
InChIInChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6;/h1-5,15H;/q;+1/p-1/b8-5+;
InChIKeyJMZXDTOCOADZSE-HAAWTFQLSA-M
XLogP-1.93
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Acetylpyridine
CID 9589
Isonicotinamide
CID 15074
4-Benzoylpyridine
CID 26731
4-Acetylpyridine
CID 14282
4-Pyridinecarboxaldehyde
CID 13389
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
1-(4-Pyridinyl)-1-propanone
CID 74343
5,8-Isoquinolinedione
CID 5766
Isonicotinohydroxamic acid
CID 72967
N,N-Diethylisonicotinamide
CID 10735
3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one
CID 5369165

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate?
The IUPAC name of sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate (CID 23688301) is sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate.
What is the SMILES notation for sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate?
The canonical SMILES for sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate is O=C(/C=C(/[O-])C(F)(F)F)c1ccncc1.[Na+].
What is the InChIKey of sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate?
The InChIKey is JMZXDTOCOADZSE-HAAWTFQLSA-M. The full InChI is InChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6;/h1-5,15H;/q;+1/p-1/b8-5+;.
What are the key properties of sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate?
sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate has a molecular weight of 239.13 g/mol, XLogP of -1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,1,1-trifluoro-4-oxo-4-pyridin-4-ylbut-2-en-2-olate is sourced from PubChem (CID 23688301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).