1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone

C8H11NO2 — CID 121227473

IUPAC1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cc(C)n(O)c1C
InChIInChI=1S/C8H11NO2/c1-5-4-8(7(3)10)6(2)9(5)11/h4,11H,1-3H3
InChIKeyJCUUATJHULFNJK-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.54
Rot. Bonds1

About 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone

1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 121227473) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID121227473
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cc(C)n(O)c1C
InChIInChI=1S/C8H11NO2/c1-5-4-8(7(3)10)6(2)9(5)11/h4,11H,1-3H3
InChIKeyJCUUATJHULFNJK-UHFFFAOYSA-N
XLogP1.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone (CID 121227473) is 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone is CC(=O)c1cc(C)n(O)c1C.
What is the InChIKey of 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is JCUUATJHULFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-4-8(7(3)10)6(2)9(5)11/h4,11H,1-3H3.
What are the key properties of 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone?
1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 153.18 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 121227473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).