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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Related Compounds

3-amino-2-(2,5-dioxopyrrol-1-yl)propanal;ethane
CID 145374973
ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
CID 176999614
1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692341
methane;1-(2-oxopropyl)pyrrole-2,5-dione
CID 158929127
3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 177180351
2-acetyl-4-oxopentanal
CID 87449777
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
CID 101212710
3-amino-2-(2,5-dioxopyrrol-1-yl)propanamide
CID 129198560
1-(5-hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 67068197
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269

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).