3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid

C9H6F3NO3 — CID 90881385

IUPAC3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-5(8(16)13-6)2-4-7(14)15/h1-4H,(H,13,16)(H,14,15)
InChIKeyRQRKWQWYQSECET-UHFFFAOYSA-N
MW233.14 g/mol
LogP1.49
Rot. Bonds2

About 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid

3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid (PubChem CID 90881385) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
PubChem CID90881385
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-5(8(16)13-6)2-4-7(14)15/h1-4H,(H,13,16)(H,14,15)
InChIKeyRQRKWQWYQSECET-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid (CID 90881385) is 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
The InChIKey is RQRKWQWYQSECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)6-3-1-5(8(16)13-6)2-4-7(14)15/h1-4H,(H,13,16)(H,14,15).
What are the key properties of 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid?
3-[2-oxo-6-(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 3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 90881385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).