1-(1H-pyrrol-2-yl)undecane-1,3-dione

C15H23NO2 — CID 10658280

IUPAC1-(1H-pyrrol-2-yl)undecane-1,3-dione
SMILESCCCCCCCCC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-6-7-9-13(17)12-15(18)14-10-8-11-16-14/h8,10-11,16H,2-7,9,12H2,1H3
InChIKeyGJYXHBUMEDVEOI-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.91
Rot. Bonds10

About 1-(1H-pyrrol-2-yl)undecane-1,3-dione

1-(1H-pyrrol-2-yl)undecane-1,3-dione (PubChem CID 10658280) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)undecane-1,3-dione.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)undecane-1,3-dione
PubChem CID10658280
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(1H-pyrrol-2-yl)undecane-1,3-dione
SMILESCCCCCCCCC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-6-7-9-13(17)12-15(18)14-10-8-11-16-14/h8,10-11,16H,2-7,9,12H2,1H3
InChIKeyGJYXHBUMEDVEOI-UHFFFAOYSA-N
XLogP3.91
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)undecane-1,3-dione?
The IUPAC name of 1-(1H-pyrrol-2-yl)undecane-1,3-dione (CID 10658280) is 1-(1H-pyrrol-2-yl)undecane-1,3-dione.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)undecane-1,3-dione?
The canonical SMILES for 1-(1H-pyrrol-2-yl)undecane-1,3-dione is CCCCCCCCC(=O)CC(=O)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)undecane-1,3-dione?
The InChIKey is GJYXHBUMEDVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-9-13(17)12-15(18)14-10-8-11-16-14/h8,10-11,16H,2-7,9,12H2,1H3.
What are the key properties of 1-(1H-pyrrol-2-yl)undecane-1,3-dione?
1-(1H-pyrrol-2-yl)undecane-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)undecane-1,3-dione is sourced from PubChem (CID 10658280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).