1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone

C11H19NO — CID 58838492

IUPAC1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone
SMILESCC(=O)N1C(C)(C)C=C(C)C1(C)C
InChIInChI=1S/C11H19NO/c1-8-7-10(3,4)12(9(2)13)11(8,5)6/h7H,1-6H3
InChIKeyRRMGJGLIUNLWMB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.35
Rot. Bonds

About 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone

1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone (PubChem CID 58838492) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone
PubChem CID58838492
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone
SMILESCC(=O)N1C(C)(C)C=C(C)C1(C)C
InChIInChI=1S/C11H19NO/c1-8-7-10(3,4)12(9(2)13)11(8,5)6/h7H,1-6H3
InChIKeyRRMGJGLIUNLWMB-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone?
The IUPAC name of 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone (CID 58838492) is 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone?
The canonical SMILES for 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone is CC(=O)N1C(C)(C)C=C(C)C1(C)C.
What is the InChIKey of 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone?
The InChIKey is RRMGJGLIUNLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-7-10(3,4)12(9(2)13)11(8,5)6/h7H,1-6H3.
What are the key properties of 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone?
1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone has a molecular weight of 181.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,5,5-pentamethylpyrrol-1-yl)ethanone is sourced from PubChem (CID 58838492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).