1-(1-butan-2-ylpyrrol-3-yl)ethanone

C10H15NO — CID 15112381

IUPAC1-(1-butan-2-ylpyrrol-3-yl)ethanone
SMILESCCC(C)n1ccc(C(C)=O)c1
InChIInChI=1S/C10H15NO/c1-4-8(2)11-6-5-10(7-11)9(3)12/h5-8H,4H2,1-3H3
InChIKeyCMXFNQUJJUTGQF-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.66
Rot. Bonds3

About 1-(1-butan-2-ylpyrrol-3-yl)ethanone

1-(1-butan-2-ylpyrrol-3-yl)ethanone (PubChem CID 15112381) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrrol-3-yl)ethanone
PubChem CID15112381
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(1-butan-2-ylpyrrol-3-yl)ethanone
SMILESCCC(C)n1ccc(C(C)=O)c1
InChIInChI=1S/C10H15NO/c1-4-8(2)11-6-5-10(7-11)9(3)12/h5-8H,4H2,1-3H3
InChIKeyCMXFNQUJJUTGQF-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-butan-2-ylpyrrol-3-yl)ethanone (CID 15112381) is 1-(1-butan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-butan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-butan-2-ylpyrrol-3-yl)ethanone is CCC(C)n1ccc(C(C)=O)c1.
What is the InChIKey of 1-(1-butan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is CMXFNQUJJUTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-8(2)11-6-5-10(7-11)9(3)12/h5-8H,4H2,1-3H3.
What are the key properties of 1-(1-butan-2-ylpyrrol-3-yl)ethanone?
1-(1-butan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 165.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 15112381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).