2-oxopropyl pyridine-3-carboxylate

C9H9NO3 — CID 69192363

IUPAC2-oxopropyl pyridine-3-carboxylate
SMILESCC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C9H9NO3/c1-7(11)6-13-9(12)8-3-2-4-10-5-8/h2-5H,6H2,1H3
InChIKeyKIJMUPPLWOFONB-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.83
Rot. Bonds3

About 2-oxopropyl pyridine-3-carboxylate

2-oxopropyl pyridine-3-carboxylate (PubChem CID 69192363) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-oxopropyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-oxopropyl pyridine-3-carboxylate
PubChem CID69192363
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-oxopropyl pyridine-3-carboxylate
SMILESCC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C9H9NO3/c1-7(11)6-13-9(12)8-3-2-4-10-5-8/h2-5H,6H2,1H3
InChIKeyKIJMUPPLWOFONB-UHFFFAOYSA-N
XLogP0.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-oxoethyl pyridine-3-carboxylate
CID 54542225
(2-benzamido-2-oxoethyl) pyridine-3-carboxylate
CID 9413804
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
[2-(4-methoxycarbonylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088627
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
CID 51031907
CID 51031907
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
ethyl pyridine-3-carboperoxoate
CID 143721352

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl pyridine-3-carboxylate?
The IUPAC name of 2-oxopropyl pyridine-3-carboxylate (CID 69192363) is 2-oxopropyl pyridine-3-carboxylate.
What is the SMILES notation for 2-oxopropyl pyridine-3-carboxylate?
The canonical SMILES for 2-oxopropyl pyridine-3-carboxylate is CC(=O)COC(=O)c1cccnc1.
What is the InChIKey of 2-oxopropyl pyridine-3-carboxylate?
The InChIKey is KIJMUPPLWOFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7(11)6-13-9(12)8-3-2-4-10-5-8/h2-5H,6H2,1H3.
What are the key properties of 2-oxopropyl pyridine-3-carboxylate?
2-oxopropyl pyridine-3-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl pyridine-3-carboxylate is sourced from PubChem (CID 69192363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).