1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone

C11H17NO — CID 134858771

IUPAC1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone
SMILESCCCCc1cc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C11H17NO/c1-4-5-6-10-7-11(9(3)13)8(2)12-10/h7,12H,4-6H2,1-3H3
InChIKeyFDXPUQJCYAPMFV-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.87
Rot. Bonds4

About 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone

1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone (PubChem CID 134858771) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone
PubChem CID134858771
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone
SMILESCCCCc1cc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C11H17NO/c1-4-5-6-10-7-11(9(3)13)8(2)12-10/h7,12H,4-6H2,1-3H3
InChIKeyFDXPUQJCYAPMFV-UHFFFAOYSA-N
XLogP2.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone (CID 134858771) is 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone is CCCCc1cc(C(C)=O)c(C)[nH]1.
What is the InChIKey of 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is FDXPUQJCYAPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-5-6-10-7-11(9(3)13)8(2)12-10/h7,12H,4-6H2,1-3H3.
What are the key properties of 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone?
1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 179.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-2-methyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 134858771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).