1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone

C9H11NO2 — CID 20614349

IUPAC1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c(C(C)=O)c1C
InChIInChI=1S/C9H11NO2/c1-5-8(6(2)11)4-10-9(5)7(3)12/h4,10H,1-3H3
InChIKeyQFPZFIGCPRTKSO-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.73
Rot. Bonds2

About 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone

1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone (PubChem CID 20614349) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone
PubChem CID20614349
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c(C(C)=O)c1C
InChIInChI=1S/C9H11NO2/c1-5-8(6(2)11)4-10-9(5)7(3)12/h4,10H,1-3H3
InChIKeyQFPZFIGCPRTKSO-UHFFFAOYSA-N
XLogP1.73
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone (CID 20614349) is 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c[nH]c(C(C)=O)c1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is QFPZFIGCPRTKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-5-8(6(2)11)4-10-9(5)7(3)12/h4,10H,1-3H3.
What are the key properties of 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone?
1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 165.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 20614349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).