ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate

C18H22N2O6 — CID 162055199

IUPACethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(=O)[nH]1.CCOC(=O)c1cccc(=O)n1CC
InChIInChI=1S/C10H13NO3.C8H9NO3/c1-3-11-8(10(13)14-4-2)6-5-7-9(11)12;1-2-12-8(11)6-4-3-5-7(10)9-6/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,9,10)
InChIKeyYZBSTYZTLPMKIH-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.60
Rot. Bonds5

About ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate

ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate (PubChem CID 162055199) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate
PubChem CID162055199
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Nameethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(=O)[nH]1.CCOC(=O)c1cccc(=O)n1CC
InChIInChI=1S/C10H13NO3.C8H9NO3/c1-3-11-8(10(13)14-4-2)6-5-7-9(11)12;1-2-12-8(11)6-4-3-5-7(10)9-6/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,9,10)
InChIKeyYZBSTYZTLPMKIH-UHFFFAOYSA-N
XLogP1.60
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate (CID 162055199) is ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1cccc(=O)[nH]1.CCOC(=O)c1cccc(=O)n1CC.
What is the InChIKey of ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is YZBSTYZTLPMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C8H9NO3/c1-3-11-8(10(13)14-4-2)6-5-7-9(11)12;1-2-12-8(11)6-4-3-5-7(10)9-6/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate?
ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-oxopyridine-2-carboxylate;ethyl 6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 162055199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).