1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone

C16H19N2O2+ — CID 8827181

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[n+]2ccc(C)cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-10-5-7-18(8-6-10)9-14(20)16-11(2)15(13(4)19)12(3)17-16/h5-8H,9H2,1-4H3/p+1
InChIKeyNDFDJHQUJGWKRE-UHFFFAOYSA-O
MW271.34 g/mol
LogP2.31
Rot. Bonds4

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8827181) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8827181
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[n+]2ccc(C)cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-10-5-7-18(8-6-10)9-14(20)16-11(2)15(13(4)19)12(3)17-16/h5-8H,9H2,1-4H3/p+1
InChIKeyNDFDJHQUJGWKRE-UHFFFAOYSA-O
XLogP2.31
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837950
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone (CID 8827181) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[n+]2ccc(C)cc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is NDFDJHQUJGWKRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-10-5-7-18(8-6-10)9-14(20)16-11(2)15(13(4)19)12(3)17-16/h5-8H,9H2,1-4H3/p+1.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 271.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8827181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).