1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone

C16H23NO2 — CID 804484

IUPAC1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C
InChIInChI=1S/C16H23NO2/c1-10-15(12(3)18)16(13(4)19)11(2)17(10)14-8-6-5-7-9-14/h14H,5-9H2,1-4H3
InChIKeyLPIUNPMNHUDECW-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.02
Rot. Bonds3

About 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone

1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 804484) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID804484
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C
InChIInChI=1S/C16H23NO2/c1-10-15(12(3)18)16(13(4)19)11(2)17(10)14-8-6-5-7-9-14/h14H,5-9H2,1-4H3
InChIKeyLPIUNPMNHUDECW-UHFFFAOYSA-N
XLogP4.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 804484) is 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone is CC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C.
What is the InChIKey of 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is LPIUNPMNHUDECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-15(12(3)18)16(13(4)19)11(2)17(10)14-8-6-5-7-9-14/h14H,5-9H2,1-4H3.
What are the key properties of 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone?
1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 261.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 804484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).