6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid

C11H15NO5 — CID 14716646

IUPAC6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
SMILESCC1=CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C11H15NO5/c1-8-7-9(13)12(11(8)15)6-4-2-3-5-10(14)17-16/h7,16H,2-6H2,1H3
InChIKeyQXSJXUQVTXNRMI-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.88
Rot. Bonds6

About 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid

6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid (PubChem CID 14716646) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
PubChem CID14716646
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
SMILESCC1=CC(=O)N(CCCCCC(=O)OO)C1=O
InChIInChI=1S/C11H15NO5/c1-8-7-9(13)12(11(8)15)6-4-2-3-5-10(14)17-16/h7,16H,2-6H2,1H3
InChIKeyQXSJXUQVTXNRMI-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid (CID 14716646) is 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid is CC1=CC(=O)N(CCCCCC(=O)OO)C1=O.
What is the InChIKey of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The InChIKey is QXSJXUQVTXNRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-8-7-9(13)12(11(8)15)6-4-2-3-5-10(14)17-16/h7,16H,2-6H2,1H3.
What are the key properties of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid has a molecular weight of 241.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 14716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).