3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione

C13H15NO4 — CID 82064772

IUPAC3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione
SMILESCC(=O)c1ccc(C)n(C(C(C)=O)C(C)=O)c1=O
InChIInChI=1S/C13H15NO4/c1-7-5-6-11(8(2)15)13(18)14(7)12(9(3)16)10(4)17/h5-6,12H,1-4H3
InChIKeyVUSYLOZQQICARA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds4

About 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione

3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione (PubChem CID 82064772) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione
PubChem CID82064772
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione
SMILESCC(=O)c1ccc(C)n(C(C(C)=O)C(C)=O)c1=O
InChIInChI=1S/C13H15NO4/c1-7-5-6-11(8(2)15)13(18)14(7)12(9(3)16)10(4)17/h5-6,12H,1-4H3
InChIKeyVUSYLOZQQICARA-UHFFFAOYSA-N
XLogP1.08
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione?
The IUPAC name of 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione (CID 82064772) is 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione?
The canonical SMILES for 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione is CC(=O)c1ccc(C)n(C(C(C)=O)C(C)=O)c1=O.
What is the InChIKey of 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione?
The InChIKey is VUSYLOZQQICARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-5-6-11(8(2)15)13(18)14(7)12(9(3)16)10(4)17/h5-6,12H,1-4H3.
What are the key properties of 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione?
3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione has a molecular weight of 249.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione is sourced from PubChem (CID 82064772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).