2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal

C9H9NO4 — CID 90967228

IUPAC2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal
SMILESCC(=O)CC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO4/c1-6(12)4-7(5-11)10-8(13)2-3-9(10)14/h2-3,5,7H,4H2,1H3
InChIKeyCSMJAKSILVNRJE-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.54
Rot. Bonds4

About 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal

2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal (PubChem CID 90967228) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal
PubChem CID90967228
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal
SMILESCC(=O)CC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H9NO4/c1-6(12)4-7(5-11)10-8(13)2-3-9(10)14/h2-3,5,7H,4H2,1H3
InChIKeyCSMJAKSILVNRJE-UHFFFAOYSA-N
XLogP-0.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal (CID 90967228) is 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal is CC(=O)CC(C=O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal?
The InChIKey is CSMJAKSILVNRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6(12)4-7(5-11)10-8(13)2-3-9(10)14/h2-3,5,7H,4H2,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal?
2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal has a molecular weight of 195.17 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-4-oxopentanal is sourced from PubChem (CID 90967228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).