2-(2,5-dioxopyrrol-1-yl)acetaldehyde

C6H5NO3 — CID 5325839

IUPAC2-(2,5-dioxopyrrol-1-yl)acetaldehyde
SMILESO=CCN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,4H,3H2
InChIKeyWWORFLNFWXZCBF-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.89
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)acetaldehyde

2-(2,5-dioxopyrrol-1-yl)acetaldehyde (PubChem CID 5325839) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)acetaldehyde
PubChem CID5325839
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name2-(2,5-dioxopyrrol-1-yl)acetaldehyde
SMILESO=CCN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,4H,3H2
InChIKeyWWORFLNFWXZCBF-UHFFFAOYSA-N
XLogP-0.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)acetaldehyde?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetaldehyde (CID 5325839) is 2-(2,5-dioxopyrrol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)acetaldehyde is O=CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)acetaldehyde?
The InChIKey is WWORFLNFWXZCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,4H,3H2.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)acetaldehyde?
2-(2,5-dioxopyrrol-1-yl)acetaldehyde has a molecular weight of 139.11 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)acetaldehyde is sourced from PubChem (CID 5325839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).