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

C11H17NO — CID 58907267

IUPAC1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1cc(C)[nH]c1C(C)(C)C
InChIInChI=1S/C11H17NO/c1-7-6-9(8(2)13)10(12-7)11(3,4)5/h6,12H,1-5H3
InChIKeyZIEGKWSIJIFGHN-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.82
Rot. Bonds1

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

1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone (PubChem CID 58907267) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
PubChem CID58907267
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1cc(C)[nH]c1C(C)(C)C
InChIInChI=1S/C11H17NO/c1-7-6-9(8(2)13)10(12-7)11(3,4)5/h6,12H,1-5H3
InChIKeyZIEGKWSIJIFGHN-UHFFFAOYSA-N
XLogP2.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone (CID 58907267) is 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1cc(C)[nH]c1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is ZIEGKWSIJIFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-6-9(8(2)13)10(12-7)11(3,4)5/h6,12H,1-5H3.
What are the key properties of 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone?
1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 179.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 58907267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).