ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate

C13H16N2O3 — CID 2781757

IUPACethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)[nH]c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
InChIKeyATDUMDBRIKHOSH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds2

About ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate

ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 2781757) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
PubChem CID2781757
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)[nH]c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
InChIKeyATDUMDBRIKHOSH-UHFFFAOYSA-N
XLogP1.72
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 3-cyano-2-oxo-6-pyridin-4-yl-1H-pyridine-4-carboxylate
CID 165453183
ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate
CID 165460318
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
CID 14490480
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate (CID 2781757) is ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1cc(C(C)(C)C)[nH]c(=O)c1C#N.
What is the InChIKey of ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is ATDUMDBRIKHOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate?
ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 2781757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).