ethyl 4-oxo-3H-pyridine-5-carboxylate

C8H9NO3 — CID 22498653

IUPACethyl 4-oxo-3H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN=CCC1=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)6-5-9-4-3-7(6)10/h4-5H,2-3H2,1H3
InChIKeyIHRNLOUOTKCGMV-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.48
Rot. Bonds2

About ethyl 4-oxo-3H-pyridine-5-carboxylate

ethyl 4-oxo-3H-pyridine-5-carboxylate (PubChem CID 22498653) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 4-oxo-3H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3H-pyridine-5-carboxylate
PubChem CID22498653
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl 4-oxo-3H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN=CCC1=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)6-5-9-4-3-7(6)10/h4-5H,2-3H2,1H3
InChIKeyIHRNLOUOTKCGMV-UHFFFAOYSA-N
XLogP0.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,5-Bis(ethoxycarbonyl)-4-pyridone
CID 67483484
ethyl 5-methyl-4-oxo-3H-pyridine-3-carboxylate
CID 78207405
dimethyl 4-oxo-3H-pyridine-3,5-dicarboxylate
CID 69923507
ethyl 3-methyl-4-oxo-3H-pyridine-5-carboxylate
CID 69927057
ethyl 6-methyl-4-oxo-3H-pyridine-5-carboxylate
CID 69962269
pentyl 4-oxo-3H-pyridine-5-carboxylate
CID 70374280
methyl 4-oxo-3H-pyridine-5-carboxylate;hydrochloride
CID 70478896
Ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate
CID 123308222
Tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 141106106
Methyl 3,4-dihydropyridine-5-carboxylate
CID 141382984
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-3H-pyridine-5-carboxylate (CID 22498653) is ethyl 4-oxo-3H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-3H-pyridine-5-carboxylate is CCOC(=O)C1=CN=CCC1=O.
What is the InChIKey of ethyl 4-oxo-3H-pyridine-5-carboxylate?
The InChIKey is IHRNLOUOTKCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8(11)6-5-9-4-3-7(6)10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 4-oxo-3H-pyridine-5-carboxylate?
ethyl 4-oxo-3H-pyridine-5-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3H-pyridine-5-carboxylate is sourced from PubChem (CID 22498653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).