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

C11H17NO — CID 59139747

IUPAC1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone
SMILESCC(=O)C1=CC(C(C)(C)C)=NC1C
InChIInChI=1S/C11H17NO/c1-7-9(8(2)13)6-10(12-7)11(3,4)5/h6-7H,1-5H3
InChIKeyCFUSZLCOJPSFGG-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.39
Rot. Bonds1

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

1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone (PubChem CID 59139747) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone
PubChem CID59139747
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone
SMILESCC(=O)C1=CC(C(C)(C)C)=NC1C
InChIInChI=1S/C11H17NO/c1-7-9(8(2)13)6-10(12-7)11(3,4)5/h6-7H,1-5H3
InChIKeyCFUSZLCOJPSFGG-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone (CID 59139747) is 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone is CC(=O)C1=CC(C(C)(C)C)=NC1C.
What is the InChIKey of 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone?
The InChIKey is CFUSZLCOJPSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-9(8(2)13)6-10(12-7)11(3,4)5/h6-7H,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone?
1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone has a molecular weight of 179.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 59139747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).