1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone

C12H15NO2 — CID 71551400

IUPAC1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone
SMILESC=CCCn1cc(C(C)=O)cc1C(C)=O
InChIInChI=1S/C12H15NO2/c1-4-5-6-13-8-11(9(2)14)7-12(13)10(3)15/h4,7-8H,1,5-6H2,2-3H3
InChIKeyXWDZPQUAFDCOAR-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone

1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone (PubChem CID 71551400) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone
PubChem CID71551400
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone
SMILESC=CCCn1cc(C(C)=O)cc1C(C)=O
InChIInChI=1S/C12H15NO2/c1-4-5-6-13-8-11(9(2)14)7-12(13)10(3)15/h4,7-8H,1,5-6H2,2-3H3
InChIKeyXWDZPQUAFDCOAR-UHFFFAOYSA-N
XLogP2.47
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone (CID 71551400) is 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone is C=CCCn1cc(C(C)=O)cc1C(C)=O.
What is the InChIKey of 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone?
The InChIKey is XWDZPQUAFDCOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-5-6-13-8-11(9(2)14)7-12(13)10(3)15/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone?
1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone has a molecular weight of 205.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone is sourced from PubChem (CID 71551400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).