2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide

C8H8F3N3O4 — CID 81421362

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NOCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)4-18-13-6(16)3-14-7(17)2-1-5(15)12-14/h1-2H,3-4H2,(H,12,15)(H,13,16)
InChIKeyXVTKVMPHKZTYDU-UHFFFAOYSA-N
MW267.16 g/mol
LogP-0.85
Rot. Bonds4

About 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 81421362) has the molecular formula C8H8F3N3O4 and a molecular weight of 267.16 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide
PubChem CID81421362
Molecular FormulaC8H8F3N3O4
Molecular Weight267.16 g/mol
Exact Mass267.05
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(Cn1[nH]c(=O)ccc1=O)NOCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)4-18-13-6(16)3-14-7(17)2-1-5(15)12-14/h1-2H,3-4H2,(H,12,15)(H,13,16)
InChIKeyXVTKVMPHKZTYDU-UHFFFAOYSA-N
XLogP-0.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide (CID 81421362) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide is O=C(Cn1[nH]c(=O)ccc1=O)NOCC(F)(F)F.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is XVTKVMPHKZTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4/c9-8(10,11)4-18-13-6(16)3-14-7(17)2-1-5(15)12-14/h1-2H,3-4H2,(H,12,15)(H,13,16).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 267.16 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 81421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).