5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal

C9H9NO4 — CID 59862145

IUPAC5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal
SMILESO=CCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO4/c11-6-4-7(12)3-5-10-8(13)1-2-9(10)14/h1-2,6H,3-5H2
InChIKeyJXAHSYFEVCZBDJ-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.54
Rot. Bonds5

About 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal

5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal (PubChem CID 59862145) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal
PubChem CID59862145
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal
SMILESO=CCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO4/c11-6-4-7(12)3-5-10-8(13)1-2-9(10)14/h1-2,6H,3-5H2
InChIKeyJXAHSYFEVCZBDJ-UHFFFAOYSA-N
XLogP-0.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal (CID 59862145) is 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal is O=CCC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal?
The InChIKey is JXAHSYFEVCZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-6-4-7(12)3-5-10-8(13)1-2-9(10)14/h1-2,6H,3-5H2.
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal?
5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal has a molecular weight of 195.17 g/mol, XLogP of -0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)-3-oxopentanal is sourced from PubChem (CID 59862145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).