1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C13H14N2O3 — CID 53243309

IUPAC1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCC(=O)C(C(C)=O)n1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C13H14N2O3/c1-7-5-8(2)15(13(18)11(7)6-14)12(9(3)16)10(4)17/h5,12H,1-4H3
InChIKeyVBGLERFQDSXUTO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.06
Rot. Bonds3

About 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 53243309) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID53243309
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCC(=O)C(C(C)=O)n1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C13H14N2O3/c1-7-5-8(2)15(13(18)11(7)6-14)12(9(3)16)10(4)17/h5,12H,1-4H3
InChIKeyVBGLERFQDSXUTO-UHFFFAOYSA-N
XLogP1.06
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.06
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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Related Compounds

1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 1504759
1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 1485466
4,6-Dimethyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
CID 4380373
1-(Cyanomethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 53243166
3-Cyano-4,6-dimethyl-2-oxo-1(2H)-pyridinepropanenitrile
CID 57364615
3-Acetyl-4,6-dimethyl-1-(2-oxopropyl)pyridin-2-one
CID 59085576
2-Methyl-6-oxo-1-(2-oxopropyl)pyridine-3-carbonitrile
CID 127008229
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 17634134
1-(3,3-Dimethyl-2-oxobutyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 45796218
2-(3-Acetyl-6-methyl-2-oxo-1-pyridinyl)acetonitrile
CID 82064763
3-(3-Acetyl-6-methyl-2-oxo-1-pyridinyl)pentane-2,4-dione
CID 82064772
3-Acetyl-6-methyl-1-(2-oxopropyl)pyridin-2-one
CID 82064773

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 53243309) is 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile is CC(=O)C(C(C)=O)n1c(C)cc(C)c(C#N)c1=O.
What is the InChIKey of 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is VBGLERFQDSXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-5-8(2)15(13(18)11(7)6-14)12(9(3)16)10(4)17/h5,12H,1-4H3.
What are the key properties of 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxopentan-3-yl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 53243309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).