1-(2-acetylpyrrol-2-yl)ethanone

C8H9NO2 — CID 174384486

IUPAC1-(2-acetylpyrrol-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)C=CC=N1
InChIInChI=1S/C8H9NO2/c1-6(10)8(7(2)11)4-3-5-9-8/h3-5H,1-2H3
InChIKeyVCMZGZFTYACFRL-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.54
Rot. Bonds2

About 1-(2-acetylpyrrol-2-yl)ethanone

1-(2-acetylpyrrol-2-yl)ethanone (PubChem CID 174384486) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-(2-acetylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetylpyrrol-2-yl)ethanone
PubChem CID174384486
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-(2-acetylpyrrol-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)C=CC=N1
InChIInChI=1S/C8H9NO2/c1-6(10)8(7(2)11)4-3-5-9-8/h3-5H,1-2H3
InChIKeyVCMZGZFTYACFRL-UHFFFAOYSA-N
XLogP0.54
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylpyrrol-2-yl)ethanone?
The IUPAC name of 1-(2-acetylpyrrol-2-yl)ethanone (CID 174384486) is 1-(2-acetylpyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetylpyrrol-2-yl)ethanone?
The canonical SMILES for 1-(2-acetylpyrrol-2-yl)ethanone is CC(=O)C1(C(C)=O)C=CC=N1.
What is the InChIKey of 1-(2-acetylpyrrol-2-yl)ethanone?
The InChIKey is VCMZGZFTYACFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6(10)8(7(2)11)4-3-5-9-8/h3-5H,1-2H3.
What are the key properties of 1-(2-acetylpyrrol-2-yl)ethanone?
1-(2-acetylpyrrol-2-yl)ethanone has a molecular weight of 151.16 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylpyrrol-2-yl)ethanone is sourced from PubChem (CID 174384486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).