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

C10H13NO5 — CID 14716645

IUPAC6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OO
InChIInChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)16-15/h5-6,15H,1-4,7H2
InChIKeySWRRYJCRECYCPZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.49
Rot. Bonds6

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

6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid (PubChem CID 14716645) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
PubChem CID14716645
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OO
InChIInChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)16-15/h5-6,15H,1-4,7H2
InChIKeySWRRYJCRECYCPZ-UHFFFAOYSA-N
XLogP0.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.49
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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Related Compounds

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
6-Maleimidohexanoic acid
CID 573683
5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoic acid
CID 23273872
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
epsilon-N-citraconylaminocaproate
CID 191265
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
Maleimidocaproic acid
CID 22352954
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
Fluoro 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 175311182

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid (CID 14716645) is 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid is O=C(CCCCCN1C(=O)C=CC1=O)OO.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
The InChIKey is SWRRYJCRECYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)16-15/h5-6,15H,1-4,7H2.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid?
6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoic acid is sourced from PubChem (CID 14716645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).