1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione

C11H15NO2 — CID 121221933

IUPAC1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)cc(C)n1C
InChIInChI=1S/C11H15NO2/c1-7-5-8(2)12(4)11(7)10(14)6-9(3)13/h5H,6H2,1-4H3
InChIKeyPMIQMXWKWRSXOE-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.80
Rot. Bonds3

About 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione

1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione (PubChem CID 121221933) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione
PubChem CID121221933
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)cc(C)n1C
InChIInChI=1S/C11H15NO2/c1-7-5-8(2)12(4)11(7)10(14)6-9(3)13/h5H,6H2,1-4H3
InChIKeyPMIQMXWKWRSXOE-UHFFFAOYSA-N
XLogP1.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione?
The IUPAC name of 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione (CID 121221933) is 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1c(C)cc(C)n1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione?
The InChIKey is PMIQMXWKWRSXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-5-8(2)12(4)11(7)10(14)6-9(3)13/h5H,6H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione?
1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione has a molecular weight of 193.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione is sourced from PubChem (CID 121221933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).