ethyl 2-oxo-1H-pyridine-4-carboxylate

C8H9NO3 — CID 22625086

IUPACethyl 2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)6-3-4-9-7(10)5-6/h3-5H,2H2,1H3,(H,9,10)
InChIKeyBTLPIHZIMJTFNH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.55
Rot. Bonds2

About ethyl 2-oxo-1H-pyridine-4-carboxylate

ethyl 2-oxo-1H-pyridine-4-carboxylate (PubChem CID 22625086) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1H-pyridine-4-carboxylate
PubChem CID22625086
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl 2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)6-3-4-9-7(10)5-6/h3-5H,2H2,1H3,(H,9,10)
InChIKeyBTLPIHZIMJTFNH-UHFFFAOYSA-N
XLogP0.55
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 2-oxo-1H-pyridine-4-carboxylate (CID 22625086) is ethyl 2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1cc[nH]c(=O)c1.
What is the InChIKey of ethyl 2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is BTLPIHZIMJTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8(11)6-3-4-9-7(10)5-6/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 2-oxo-1H-pyridine-4-carboxylate?
ethyl 2-oxo-1H-pyridine-4-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 22625086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).