1-(1,4,5-trimethylpyrrol-3-yl)ethanone

C9H13NO — CID 45085818

IUPAC1-(1,4,5-trimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cn(C)c(C)c1C
InChIInChI=1S/C9H13NO/c1-6-7(2)10(4)5-9(6)8(3)11/h5H,1-4H3
InChIKeyZQVMYPJJXXOYHP-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.84
Rot. Bonds1

About 1-(1,4,5-trimethylpyrrol-3-yl)ethanone

1-(1,4,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 45085818) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(1,4,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,4,5-trimethylpyrrol-3-yl)ethanone
PubChem CID45085818
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(1,4,5-trimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1cn(C)c(C)c1C
InChIInChI=1S/C9H13NO/c1-6-7(2)10(4)5-9(6)8(3)11/h5H,1-4H3
InChIKeyZQVMYPJJXXOYHP-UHFFFAOYSA-N
XLogP1.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1,4,5-trimethylpyrrol-3-yl)ethanone (CID 45085818) is 1-(1,4,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1,4,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1,4,5-trimethylpyrrol-3-yl)ethanone is CC(=O)c1cn(C)c(C)c1C.
What is the InChIKey of 1-(1,4,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is ZQVMYPJJXXOYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-7(2)10(4)5-9(6)8(3)11/h5H,1-4H3.
What are the key properties of 1-(1,4,5-trimethylpyrrol-3-yl)ethanone?
1-(1,4,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 151.21 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 45085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).