2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid

C12H11F3N2O4 — CID 79262341

IUPAC2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H11F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h2-4H,1,5-6H2,(H,16,20)(H,18,19)
InChIKeyXFDPPONFMZMAAG-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.11
Rot. Bonds5

About 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid

2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid (PubChem CID 79262341) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid
PubChem CID79262341
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H11F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h2-4H,1,5-6H2,(H,16,20)(H,18,19)
InChIKeyXFDPPONFMZMAAG-UHFFFAOYSA-N
XLogP1.11
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Glycine, N-(2-hydroxynicotinoyl)-
CID 53562
3-Amino-1-carboxymethyl-pyridin-2-one tfa
CID 66791420
6-Oxo-1-prop-2-enyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 125497862
2-[3-Carbamoyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 135362591
2-[[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetic acid
CID 141218762
2-[6-Methyl-2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetic acid
CID 142458848
Tert-butyl 2-[3-carbamoyl-2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetate
CID 41724475
3-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid
CID 43170378
2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoic acid
CID 43170817
2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]acetic acid
CID 43354402
3-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoic acid
CID 43354741
2-[methyl-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]acetic acid
CID 43356215

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid (CID 79262341) is 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid?
The InChIKey is XFDPPONFMZMAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c1-2-5-17(6-9(18)19)11(21)7-3-4-8(12(13,14)15)16-10(7)20/h2-4H,1,5-6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid?
2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid has a molecular weight of 304.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).