[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium

C12H19N2O2+ — CID 2108111

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
SMILESCC[NH2+]CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C12H18N2O2/c1-5-13-6-10(16)12-7(2)11(9(4)15)8(3)14-12/h13-14H,5-6H2,1-4H3/p+1
InChIKeyDEOVJACBQMFKBV-UHFFFAOYSA-O
MW223.30 g/mol
LogP0.60
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium (PubChem CID 2108111) has the molecular formula C12H19N2O2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
PubChem CID2108111
Molecular FormulaC12H19N2O2+
Molecular Weight223.30 g/mol
Exact Mass223.14
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
SMILESCC[NH2+]CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C12H18N2O2/c1-5-13-6-10(16)12-7(2)11(9(4)15)8(3)14-12/h13-14H,5-6H2,1-4H3/p+1
InChIKeyDEOVJACBQMFKBV-UHFFFAOYSA-O
XLogP0.60
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253614
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827181
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4855810
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904634
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9200958
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4636973

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium (CID 2108111) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium is CC[NH2+]CC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium?
The InChIKey is DEOVJACBQMFKBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O2/c1-5-13-6-10(16)12-7(2)11(9(4)15)8(3)14-12/h13-14H,5-6H2,1-4H3/p+1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium has a molecular weight of 223.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 2108111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).