3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate

C9H11F3N2O4 — CID 67388280

IUPAC3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
InChIKeyKXQYFSRZPNLIDW-UHFFFAOYSA-N
MW268.19 g/mol
LogP-2.16
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate

3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate (PubChem CID 67388280) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate
PubChem CID67388280
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
InChIKeyKXQYFSRZPNLIDW-UHFFFAOYSA-N
XLogP-2.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-2.16
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 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate (CID 67388280) is 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate?
The InChIKey is KXQYFSRZPNLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate?
3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate has a molecular weight of 268.19 g/mol, XLogP of -2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67388280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).