3,3-diethyl-1H-pyridine-2,4-dione

C9H13NO2 — CID 4994

💊View drug profile → pyrithyldione
IUPAC3,3-diethyl-1H-pyridine-2,4-dione
SMILESCCC1(CC)C(=O)C=CNC1=O
InChIInChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChIKeyNZASCBIBXNPDMH-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.01
Rot. Bonds2

About 3,3-diethyl-1H-pyridine-2,4-dione

3,3-diethyl-1H-pyridine-2,4-dione (PubChem CID 4994) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,3-diethyl-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name3,3-diethyl-1H-pyridine-2,4-dione
PubChem CID4994
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,3-diethyl-1H-pyridine-2,4-dione
SMILESCCC1(CC)C(=O)C=CNC1=O
InChIInChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChIKeyNZASCBIBXNPDMH-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methylpyrithyldione
CID 68842
N(1)-Methyl-4-pyridone-5-carboxamide
CID 160670
1,3,3-Triethylpyridine-2,4-dione
CID 53753715
3,3-Diethyl-1-methylpyridine-2,4(1H,3H)-dione
CID 23271133
3-Acetylpyridine-2,4(1h,3h)-dione
CID 76168225
Diathyldioxotetrahydropyridin
CID 129643403
3-Acetyldihydropyridin-2-one
CID 129708311
Pyridin-2,4-dione, 5-bromo-3,3-diethyl-1,2,3,4-tetrahydro-
CID 612394
3,3-dimethylpyridine-2,4(1H,3H)-dione
CID 14198355
4-Hydroxy-N,N-dimethylnicotinamide
CID 20772882
3-ethyl-1H-pyridine-2,4-dione
CID 76374630
3-Ethyl-3-methyl-1,4-dihydropyridin-2-one
CID 121378602

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1H-pyridine-2,4-dione?
The IUPAC name of 3,3-diethyl-1H-pyridine-2,4-dione (CID 4994) is 3,3-diethyl-1H-pyridine-2,4-dione.
What is the SMILES notation for 3,3-diethyl-1H-pyridine-2,4-dione?
The canonical SMILES for 3,3-diethyl-1H-pyridine-2,4-dione is CCC1(CC)C(=O)C=CNC1=O.
What is the InChIKey of 3,3-diethyl-1H-pyridine-2,4-dione?
The InChIKey is NZASCBIBXNPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 3,3-diethyl-1H-pyridine-2,4-dione?
3,3-diethyl-1H-pyridine-2,4-dione has a molecular weight of 167.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1H-pyridine-2,4-dione is sourced from PubChem (CID 4994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).