(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid

C9H6F3NO3 — CID 69077757

IUPAC(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-5(1-2-7(14)15)8(16)13-4-6/h1-4H,(H,13,16)(H,14,15)/b2-1+
InChIKeyDIEUQVCRJRZSJD-OWOJBTEDSA-N
MW233.14 g/mol
LogP1.49
Rot. Bonds2

About (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid

(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid (PubChem CID 69077757) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
PubChem CID69077757
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-5(1-2-7(14)15)8(16)13-4-6/h1-4H,(H,13,16)(H,14,15)/b2-1+
InChIKeyDIEUQVCRJRZSJD-OWOJBTEDSA-N
XLogP1.49
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxylic acid
CID 59608154
5-Fluoro-6-hydroxypyridine-3-carboxylic acid
CID 66524957
2-Oxo-5-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid
CID 72210970
3-ethenyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 102291873
3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
CID 69077758
5-(2,2-difluoroethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 69703957
5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 69704565
2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-1H-pyridin-2-one
CID 87802013
5-(fluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 118011645
2,2-difluoro-2-(5-methyl-6-oxo-1H-pyridin-3-yl)acetic acid
CID 118649399
4-(Difluoromethyl)-2-hydroxypyridine-5-carboxylic acid
CID 130097188
2-(6-Oxo-5-(trifluoromethyl)-1,6-dihydropyridin-3-yl)acetic acid
CID 131479593

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid (CID 69077757) is (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The InChIKey is DIEUQVCRJRZSJD-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)6-3-5(1-2-7(14)15)8(16)13-4-6/h1-4H,(H,13,16)(H,14,15)/b2-1+.
What are the key properties of (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid has a molecular weight of 233.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).