ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate

C10H13NO4 — CID 76851838

IUPACethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-15-10(14)7-8(12)5(2)6(3)11-9(7)13/h7H,4H2,1-3H3,(H,11,13)
InChIKeyRKWCFLBUQBPGLH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.16
Rot. Bonds2

About ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate

ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate (PubChem CID 76851838) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate
PubChem CID76851838
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-15-10(14)7-8(12)5(2)6(3)11-9(7)13/h7H,4H2,1-3H3,(H,11,13)
InChIKeyRKWCFLBUQBPGLH-UHFFFAOYSA-N
XLogP0.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
CID 19736600
ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 178114565
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 138112799
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
CID 135039952
ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 11391819
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
CID 6541014
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 5-fluoro-1,6-dimethyl-2,4-dioxopyridine-3-carboxylate
CID 91567875

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate (CID 76851838) is ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(C)=C(C)C1=O.
What is the InChIKey of ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate?
The InChIKey is RKWCFLBUQBPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-15-10(14)7-8(12)5(2)6(3)11-9(7)13/h7H,4H2,1-3H3,(H,11,13).
What are the key properties of ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate?
ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 76851838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).