6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

C12H15F3N2O5 — CID 175900229

IUPAC6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3.C2HF3O2/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H2,11,13);(H,6,7)
InChIKeyRUZQJBITJKRPJF-UHFFFAOYSA-N
MW324.25 g/mol
LogP0.59
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 175900229) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.25 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
PubChem CID175900229
Molecular FormulaC12H15F3N2O5
Molecular Weight324.25 g/mol
Exact Mass324.09
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3.C2HF3O2/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H2,11,13);(H,6,7)
InChIKeyRUZQJBITJKRPJF-UHFFFAOYSA-N
XLogP0.59
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Maleimidohexanehydrazide Trifluoroacetate
CID 23509306
1-(6-aminohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
CID 57383514
1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate
CID 23289134
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylhexanehydrazide trifluoroacetate
CID 70980351
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N'-methylhexanehydrazide trifluoroacetate
CID 70980470
6-(2,5-Dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
CID 90458593
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
1-(4-Aminobutyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155487102
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
1-(5-Amino-2-oxopentyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 157574145
1-(5-Amino-4-oxopentyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 161128794
1-(6-Amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 162232243

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (CID 175900229) is 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is NC(=O)CCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RUZQJBITJKRPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3.C2HF3O2/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15;3-2(4,5)1(6)7/h5-6H,1-4,7H2,(H2,11,13);(H,6,7).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?
6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 324.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175900229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).