1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone

C14H19NO3 — CID 71048052

IUPAC1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone
SMILESCC1(C)C=C(CC(=O)c2ccoc2)C(C)(C)N1O
InChIInChI=1S/C14H19NO3/c1-13(2)8-11(14(3,4)15(13)17)7-12(16)10-5-6-18-9-10/h5-6,8-9,17H,7H2,1-4H3
InChIKeyYKNFJJZTMVGBRB-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.04
Rot. Bonds3

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

1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone (PubChem CID 71048052) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone
PubChem CID71048052
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone
SMILESCC1(C)C=C(CC(=O)c2ccoc2)C(C)(C)N1O
InChIInChI=1S/C14H19NO3/c1-13(2)8-11(14(3,4)15(13)17)7-12(16)10-5-6-18-9-10/h5-6,8-9,17H,7H2,1-4H3
InChIKeyYKNFJJZTMVGBRB-UHFFFAOYSA-N
XLogP3.04
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone (CID 71048052) is 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone is CC1(C)C=C(CC(=O)c2ccoc2)C(C)(C)N1O.
What is the InChIKey of 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone?
The InChIKey is YKNFJJZTMVGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-13(2)8-11(14(3,4)15(13)17)7-12(16)10-5-6-18-9-10/h5-6,8-9,17H,7H2,1-4H3.
What are the key properties of 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone?
1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 71048052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).