1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone

C13H21NO3 — CID 86228161

IUPAC1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone
SMILESCCOC(Cn1ccc(C(C)=O)c1C)OCC
InChIInChI=1S/C13H21NO3/c1-5-16-13(17-6-2)9-14-8-7-12(10(14)3)11(4)15/h7-8,13H,5-6,9H2,1-4H3
InChIKeyRLLUQJSHRVHNET-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.40
Rot. Bonds7

About 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone

1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone (PubChem CID 86228161) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone
PubChem CID86228161
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone
SMILESCCOC(Cn1ccc(C(C)=O)c1C)OCC
InChIInChI=1S/C13H21NO3/c1-5-16-13(17-6-2)9-14-8-7-12(10(14)3)11(4)15/h7-8,13H,5-6,9H2,1-4H3
InChIKeyRLLUQJSHRVHNET-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone (CID 86228161) is 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone is CCOC(Cn1ccc(C(C)=O)c1C)OCC.
What is the InChIKey of 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone?
The InChIKey is RLLUQJSHRVHNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-16-13(17-6-2)9-14-8-7-12(10(14)3)11(4)15/h7-8,13H,5-6,9H2,1-4H3.
What are the key properties of 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone?
1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone has a molecular weight of 239.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-diethoxyethyl)-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 86228161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).