2-(2-acetylpyrrol-2-yl)acetaldehyde

C8H9NO2 — CID 141447345

IUPAC2-(2-acetylpyrrol-2-yl)acetaldehyde
SMILESCC(=O)C1(CC=O)C=CC=N1
InChIInChI=1S/C8H9NO2/c1-7(11)8(4-6-10)3-2-5-9-8/h2-3,5-6H,4H2,1H3
InChIKeyKDFJURYVSGUVHP-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.54
Rot. Bonds3

About 2-(2-acetylpyrrol-2-yl)acetaldehyde

2-(2-acetylpyrrol-2-yl)acetaldehyde (PubChem CID 141447345) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(2-acetylpyrrol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-acetylpyrrol-2-yl)acetaldehyde
PubChem CID141447345
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(2-acetylpyrrol-2-yl)acetaldehyde
SMILESCC(=O)C1(CC=O)C=CC=N1
InChIInChI=1S/C8H9NO2/c1-7(11)8(4-6-10)3-2-5-9-8/h2-3,5-6H,4H2,1H3
InChIKeyKDFJURYVSGUVHP-UHFFFAOYSA-N
XLogP0.54
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylpyrrol-2-yl)acetaldehyde?
The IUPAC name of 2-(2-acetylpyrrol-2-yl)acetaldehyde (CID 141447345) is 2-(2-acetylpyrrol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(2-acetylpyrrol-2-yl)acetaldehyde?
The canonical SMILES for 2-(2-acetylpyrrol-2-yl)acetaldehyde is CC(=O)C1(CC=O)C=CC=N1.
What is the InChIKey of 2-(2-acetylpyrrol-2-yl)acetaldehyde?
The InChIKey is KDFJURYVSGUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-7(11)8(4-6-10)3-2-5-9-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(2-acetylpyrrol-2-yl)acetaldehyde?
2-(2-acetylpyrrol-2-yl)acetaldehyde has a molecular weight of 151.16 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylpyrrol-2-yl)acetaldehyde is sourced from PubChem (CID 141447345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).