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

C10H13NO — CID 79107245

IUPAC1-(1-but-2-enylpyrrol-3-yl)ethanone
SMILESCC=CCn1ccc(C(C)=O)c1
InChIInChI=1S/C10H13NO/c1-3-4-6-11-7-5-10(8-11)9(2)12/h3-5,7-8H,6H2,1-2H3
InChIKeyILJHMXARTRBWNH-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.27
Rot. Bonds3

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

1-(1-but-2-enylpyrrol-3-yl)ethanone (PubChem CID 79107245) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(1-but-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-but-2-enylpyrrol-3-yl)ethanone
PubChem CID79107245
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(1-but-2-enylpyrrol-3-yl)ethanone
SMILESCC=CCn1ccc(C(C)=O)c1
InChIInChI=1S/C10H13NO/c1-3-4-6-11-7-5-10(8-11)9(2)12/h3-5,7-8H,6H2,1-2H3
InChIKeyILJHMXARTRBWNH-UHFFFAOYSA-N
XLogP2.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-but-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-but-2-enylpyrrol-3-yl)ethanone (CID 79107245) is 1-(1-but-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-but-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-but-2-enylpyrrol-3-yl)ethanone is CC=CCn1ccc(C(C)=O)c1.
What is the InChIKey of 1-(1-but-2-enylpyrrol-3-yl)ethanone?
The InChIKey is ILJHMXARTRBWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-4-6-11-7-5-10(8-11)9(2)12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-(1-but-2-enylpyrrol-3-yl)ethanone?
1-(1-but-2-enylpyrrol-3-yl)ethanone has a molecular weight of 163.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 79107245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).