propyl pyridine-3-carboxylate

C9H11NO2 — CID 24331

IUPACpropyl pyridine-3-carboxylate
SMILESCCCOC(=O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
InChIKeyCLAOCVVWIKGTOP-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.65
Rot. Bonds3

About propyl pyridine-3-carboxylate

propyl pyridine-3-carboxylate (PubChem CID 24331) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is propyl pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl pyridine-3-carboxylate
PubChem CID24331
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namepropyl pyridine-3-carboxylate
SMILESCCCOC(=O)c1cccnc1
InChIInChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
InChIKeyCLAOCVVWIKGTOP-UHFFFAOYSA-N
XLogP1.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl pyridine-3-carboxylate?
The IUPAC name of propyl pyridine-3-carboxylate (CID 24331) is propyl pyridine-3-carboxylate.
What is the SMILES notation for propyl pyridine-3-carboxylate?
The canonical SMILES for propyl pyridine-3-carboxylate is CCCOC(=O)c1cccnc1.
What is the InChIKey of propyl pyridine-3-carboxylate?
The InChIKey is CLAOCVVWIKGTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3.
What are the key properties of propyl pyridine-3-carboxylate?
propyl pyridine-3-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl pyridine-3-carboxylate is sourced from PubChem (CID 24331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).