1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone

C8H11NO — CID 15163

IUPAC1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)c[nH]c1C
InChIInChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
InChIKeyVGZCKCJMYREIKA-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds1

About 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone

1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 15163) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID15163
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)c[nH]c1C
InChIInChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
InChIKeyVGZCKCJMYREIKA-UHFFFAOYSA-N
XLogP1.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone (CID 15163) is 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c(C)c[nH]c1C.
What is the InChIKey of 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is VGZCKCJMYREIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3.
What are the key properties of 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone?
1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 137.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 15163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).