ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate

C13H16N2O3 — CID 14490480

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

About ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate

ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 14490480) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
PubChem CID14490480
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=O)[nH]c1C(C)(C)C
InChIInChI=1S/C13H16N2O3/c1-5-18-12(17)9-6-8(7-14)11(16)15-10(9)13(2,3)4/h6H,5H2,1-4H3,(H,15,16)
InChIKeyAOALZFAXKRQVOR-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

Analyze ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
CID 2781757
ethyl 5-cyano-6-oxo-2-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 10038711
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate (CID 14490480) is ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=O)[nH]c1C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AOALZFAXKRQVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-18-12(17)9-6-8(7-14)11(16)15-10(9)13(2,3)4/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate?
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-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 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 14490480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).