[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate

C9H7F3N2O4 — CID 87152487

IUPAC[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate
SMILESNc1cccn(CC(=O)OC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)8(17)18-6(15)4-14-3-1-2-5(13)7(14)16/h1-3H,4,13H2
InChIKeyAWQRQMGZMFAYSO-UHFFFAOYSA-N
MW264.16 g/mol
LogP0.06
Rot. Bonds2

About [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate

[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87152487) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate
PubChem CID87152487
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Name[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate
SMILESNc1cccn(CC(=O)OC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)8(17)18-6(15)4-14-3-1-2-5(13)7(14)16/h1-3H,4,13H2
InChIKeyAWQRQMGZMFAYSO-UHFFFAOYSA-N
XLogP0.06
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate (CID 87152487) is [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate is Nc1cccn(CC(=O)OC(=O)C(F)(F)F)c1=O.
What is the InChIKey of [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is AWQRQMGZMFAYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c10-9(11,12)8(17)18-6(15)4-14-3-1-2-5(13)7(14)16/h1-3H,4,13H2.
What are the key properties of [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate?
[2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 264.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-2-oxo-1-pyridinyl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87152487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).