ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate

C14H16N2O5 — CID 148546107

IUPACethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)[nH]c1C(C#N)=C(O)OCC
InChIInChI=1S/C14H16N2O5/c1-4-20-13(18)9(7-15)12-11(14(19)21-5-2)8(3)6-10(17)16-12/h6,18H,4-5H2,1-3H3,(H,16,17)
InChIKeyFINKVLOBQPLOJJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.65
Rot. Bonds5

About ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate

ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 148546107) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID148546107
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)[nH]c1C(C#N)=C(O)OCC
InChIInChI=1S/C14H16N2O5/c1-4-20-13(18)9(7-15)12-11(14(19)21-5-2)8(3)6-10(17)16-12/h6,18H,4-5H2,1-3H3,(H,16,17)
InChIKeyFINKVLOBQPLOJJ-UHFFFAOYSA-N
XLogP1.65
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 2-chloro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 54731423
ethyl 4-amino-2-ethoxy-6-oxo-1H-pyridine-3-carboxylate
CID 13086384
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
2-(methoxymethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 82399157
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 148546107) is ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)[nH]c1C(C#N)=C(O)OCC.
What is the InChIKey of ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is FINKVLOBQPLOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-4-20-13(18)9(7-15)12-11(14(19)21-5-2)8(3)6-10(17)16-12/h6,18H,4-5H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyano-2-ethoxy-2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 148546107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).