4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid

C8H11NO5 — CID 54435565

IUPAC4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid
SMILESO=C(CCCn1c(O)ccc1O)OO
InChIInChI=1S/C8H11NO5/c10-6-3-4-7(11)9(6)5-1-2-8(12)14-13/h3-4,10-11,13H,1-2,5H2
InChIKeyWKMIJLOCKGXWKE-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.70
Rot. Bonds4

About 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid

4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid (PubChem CID 54435565) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid
PubChem CID54435565
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid
SMILESO=C(CCCn1c(O)ccc1O)OO
InChIInChI=1S/C8H11NO5/c10-6-3-4-7(11)9(6)5-1-2-8(12)14-13/h3-4,10-11,13H,1-2,5H2
InChIKeyWKMIJLOCKGXWKE-UHFFFAOYSA-N
XLogP0.70
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid (CID 54435565) is 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid is O=C(CCCn1c(O)ccc1O)OO.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid?
The InChIKey is WKMIJLOCKGXWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c10-6-3-4-7(11)9(6)5-1-2-8(12)14-13/h3-4,10-11,13H,1-2,5H2.
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid?
4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid has a molecular weight of 201.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)butaneperoxoic acid is sourced from PubChem (CID 54435565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).