2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone

C11H15NO2 — CID 76938136

IUPAC2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC=CCOCC(=O)c1ccn(C)c1
InChIInChI=1S/C11H15NO2/c1-3-4-7-14-9-11(13)10-5-6-12(2)8-10/h3-6,8H,7,9H2,1-2H3
InChIKeyMVZYEVZDJNXKJD-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.80
Rot. Bonds5

About 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone

2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 76938136) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID76938136
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC=CCOCC(=O)c1ccn(C)c1
InChIInChI=1S/C11H15NO2/c1-3-4-7-14-9-11(13)10-5-6-12(2)8-10/h3-6,8H,7,9H2,1-2H3
InChIKeyMVZYEVZDJNXKJD-UHFFFAOYSA-N
XLogP1.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone (CID 76938136) is 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone is CC=CCOCC(=O)c1ccn(C)c1.
What is the InChIKey of 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is MVZYEVZDJNXKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-4-7-14-9-11(13)10-5-6-12(2)8-10/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone?
2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 193.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 76938136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).