ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate

C12H14N2O3 — CID 139033701

IUPACethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3/c1-4-17-11(15)5-9-7(2)10(6-13)12(16)14-8(9)3/h4-5H2,1-3H3,(H,14,16)
InChIKeySZQILNKMQWJIRS-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.97
Rot. Bonds3

About ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate

ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate (PubChem CID 139033701) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
PubChem CID139033701
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3/c1-4-17-11(15)5-9-7(2)10(6-13)12(16)14-8(9)3/h4-5H2,1-3H3,(H,14,16)
InChIKeySZQILNKMQWJIRS-UHFFFAOYSA-N
XLogP0.97
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 595327
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N,N-diethylpropanamide
CID 46546542
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 60541223
2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784133
[2-(4-fluorophenyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784060
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591
2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784231
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)propanamide
CID 111596424
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784142
ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55383051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate (CID 139033701) is ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate is CCOC(=O)Cc1c(C)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate?
The InChIKey is SZQILNKMQWJIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-17-11(15)5-9-7(2)10(6-13)12(16)14-8(9)3/h4-5H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate?
ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate has a molecular weight of 234.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate is sourced from PubChem (CID 139033701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).