2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate

C8H9F3N2O4 — CID 2778790

IUPAC2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCN1C(=O)C=CC1=O
InChIInChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7)
InChIKeyYNHKVOGCDPODMT-UHFFFAOYSA-N
MW254.16 g/mol
LogP-2.55
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate

2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate (PubChem CID 2778790) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
PubChem CID2778790
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCN1C(=O)C=CC1=O
InChIInChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7)
InChIKeyYNHKVOGCDPODMT-UHFFFAOYSA-N
XLogP-2.55
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate (CID 2778790) is 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate?
The InChIKey is YNHKVOGCDPODMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate?
2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate has a molecular weight of 254.16 g/mol, XLogP of -2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 2778790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).