1-(5-methyl-1H-pyrrol-2-yl)ethanone

C7H9NO — CID 13220327

IUPAC1-(5-methyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3
InChIKeyVODXUZDKSDHLHT-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.53
Rot. Bonds1

About 1-(5-methyl-1H-pyrrol-2-yl)ethanone

1-(5-methyl-1H-pyrrol-2-yl)ethanone (PubChem CID 13220327) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrrol-2-yl)ethanone
PubChem CID13220327
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(5-methyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3
InChIKeyVODXUZDKSDHLHT-UHFFFAOYSA-N
XLogP1.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Acetylpyrrole
CID 14079
2-Propionylpyrrole
CID 61260
2-Acetyl-6-methylpyridine
CID 138872
5-Methyl-2-formylpyrrole
CID 14508
Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)-
CID 137637
Mycalenitrile 5
CID 44604734
Mycalenitrile-6
CID 44604735
Mycalenitrile 7
CID 44604736
Mycalenitrile 8
CID 44604940
Mycalenitrile 13
CID 44604945
5-hexadecyl-1H-pyrrole-2-carbaldehyde
CID 13451138
Mycalazal 14
CID 44605144

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(5-methyl-1H-pyrrol-2-yl)ethanone (CID 13220327) is 1-(5-methyl-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(5-methyl-1H-pyrrol-2-yl)ethanone is CC(=O)c1ccc(C)[nH]1.
What is the InChIKey of 1-(5-methyl-1H-pyrrol-2-yl)ethanone?
The InChIKey is VODXUZDKSDHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3.
What are the key properties of 1-(5-methyl-1H-pyrrol-2-yl)ethanone?
1-(5-methyl-1H-pyrrol-2-yl)ethanone has a molecular weight of 123.15 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 13220327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).