2-oxoethyl pyridine-3-carboxylate

C8H7NO3 — CID 54542225

IUPAC2-oxoethyl pyridine-3-carboxylate
SMILESO=CCOC(=O)c1cccnc1
InChIInChI=1S/C8H7NO3/c10-4-5-12-8(11)7-2-1-3-9-6-7/h1-4,6H,5H2
InChIKeyMYOMVSHTTCDUGF-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.44
Rot. Bonds3

About 2-oxoethyl pyridine-3-carboxylate

2-oxoethyl pyridine-3-carboxylate (PubChem CID 54542225) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-oxoethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-oxoethyl pyridine-3-carboxylate
PubChem CID54542225
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-oxoethyl pyridine-3-carboxylate
SMILESO=CCOC(=O)c1cccnc1
InChIInChI=1S/C8H7NO3/c10-4-5-12-8(11)7-2-1-3-9-6-7/h1-4,6H,5H2
InChIKeyMYOMVSHTTCDUGF-UHFFFAOYSA-N
XLogP0.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
2-oxopropyl pyridine-3-carboxylate
CID 69192363
sodium;hydride;2-oxoethyl benzoate
CID 173453150
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
CID 51031907
CID 51031907
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
(111C)methyl pyridine-3-carboxylate
CID 11309537
hydrazinyl pyridine-3-carboxylate
CID 22603598
CID 172748531
CID 172748531
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl pyridine-3-carboxylate?
The IUPAC name of 2-oxoethyl pyridine-3-carboxylate (CID 54542225) is 2-oxoethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-oxoethyl pyridine-3-carboxylate?
The canonical SMILES for 2-oxoethyl pyridine-3-carboxylate is O=CCOC(=O)c1cccnc1.
What is the InChIKey of 2-oxoethyl pyridine-3-carboxylate?
The InChIKey is MYOMVSHTTCDUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-4-5-12-8(11)7-2-1-3-9-6-7/h1-4,6H,5H2.
What are the key properties of 2-oxoethyl pyridine-3-carboxylate?
2-oxoethyl pyridine-3-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl pyridine-3-carboxylate is sourced from PubChem (CID 54542225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).