1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone

C14H15NO — CID 522805

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
InChIKeyQYTWQHUEXYLNLA-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.30
Rot. Bonds2

About 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone (PubChem CID 522805) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
PubChem CID522805
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
InChIKeyQYTWQHUEXYLNLA-UHFFFAOYSA-N
XLogP3.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
N-(2-acetamidoethyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 2468420
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
(E)-3-(dimethylamino)-1-[4-(1H-pyrrol-1-yl)phenyl]-2-propen-1-one
CID 5928614
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 5975065
4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-ethylphenyl)benzamide
CID 748196
(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
1-(1,3-Dimethyl-1H-indol-2-yl)butan-1-one
CID 874753
1,2-diphenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 3511336
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
CID 4095895
1-(3-(2-(6-Methylpyridin-2-yl)ethynyl)phenyl)ethanone
CID 18763228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone (CID 522805) is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone?
The InChIKey is QYTWQHUEXYLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone?
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone has a molecular weight of 213.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone is sourced from PubChem (CID 522805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).