[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid

C9H11F3N3O5+ — CID 162325367

IUPAC[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H9N3O3.C2HF3O2/c8-9-5(11)3-4-10-6(12)1-2-7(10)13;3-2(4,5)1(6)7/h1-2H,3-4,8H2,(H,9,11);(H,6,7)/p+1
InChIKeyBADCXPKRBUEEMA-UHFFFAOYSA-O
MW298.20 g/mol
LogP-1.79
Rot. Bonds3

About [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid

[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid (PubChem CID 162325367) has the molecular formula C9H11F3N3O5+ and a molecular weight of 298.20 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid
PubChem CID162325367
Molecular FormulaC9H11F3N3O5+
Molecular Weight298.20 g/mol
Exact Mass298.06
IUPAC Name[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H9N3O3.C2HF3O2/c8-9-5(11)3-4-10-6(12)1-2-7(10)13;3-2(4,5)1(6)7/h1-2H,3-4,8H2,(H,9,11);(H,6,7)/p+1
InChIKeyBADCXPKRBUEEMA-UHFFFAOYSA-O
XLogP-1.79
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)propanoylamino]azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid (CID 162325367) is [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[NH3+]NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid?
The InChIKey is BADCXPKRBUEEMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N3O3.C2HF3O2/c8-9-5(11)3-4-10-6(12)1-2-7(10)13;3-2(4,5)1(6)7/h1-2H,3-4,8H2,(H,9,11);(H,6,7)/p+1.
What are the key properties of [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid?
[3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 298.20 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrol-1-yl)propanoylamino]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).