ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H8F3NO3 — CID 19791759

IUPACethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-8(15)6-3-5(9(10,11)12)4-13-7(6)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyYGZGAFUJZTXGDC-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 19791759) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID19791759
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Nameethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H8F3NO3/c1-2-16-8(15)6-3-5(9(10,11)12)4-13-7(6)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyYGZGAFUJZTXGDC-UHFFFAOYSA-N
XLogP1.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 19791759) is ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is YGZGAFUJZTXGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-16-8(15)6-3-5(9(10,11)12)4-13-7(6)14/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 19791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).