1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone

C13H13NO — CID 4175120

IUPAC1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C13H13NO/c1-9-13(10(2)15)12(8-14-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3
InChIKeyZSLBUVJGBAVXHN-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.19
Rot. Bonds2

About 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone

1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone (PubChem CID 4175120) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone
PubChem CID4175120
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C13H13NO/c1-9-13(10(2)15)12(8-14-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3
InChIKeyZSLBUVJGBAVXHN-UHFFFAOYSA-N
XLogP3.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone (CID 4175120) is 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c(-c2ccccc2)c[nH]c1C.
What is the InChIKey of 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is ZSLBUVJGBAVXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-13(10(2)15)12(8-14-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3.
What are the key properties of 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone?
1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 4175120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).