prop-2-enyl pyridine-4-carboxylate

C9H9NO2 — CID 571571

IUPACprop-2-enyl pyridine-4-carboxylate
SMILESC=CCOC(=O)c1ccncc1
InChIInChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2
InChIKeyORSMQFTVFDSEBA-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.42
Rot. Bonds3

About prop-2-enyl pyridine-4-carboxylate

prop-2-enyl pyridine-4-carboxylate (PubChem CID 571571) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is prop-2-enyl pyridine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl pyridine-4-carboxylate
PubChem CID571571
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Nameprop-2-enyl pyridine-4-carboxylate
SMILESC=CCOC(=O)c1ccncc1
InChIInChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2
InChIKeyORSMQFTVFDSEBA-UHFFFAOYSA-N
XLogP1.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl pyridine-4-carboxylate?
The IUPAC name of prop-2-enyl pyridine-4-carboxylate (CID 571571) is prop-2-enyl pyridine-4-carboxylate.
What is the SMILES notation for prop-2-enyl pyridine-4-carboxylate?
The canonical SMILES for prop-2-enyl pyridine-4-carboxylate is C=CCOC(=O)c1ccncc1.
What is the InChIKey of prop-2-enyl pyridine-4-carboxylate?
The InChIKey is ORSMQFTVFDSEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2.
What are the key properties of prop-2-enyl pyridine-4-carboxylate?
prop-2-enyl pyridine-4-carboxylate has a molecular weight of 163.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl pyridine-4-carboxylate is sourced from PubChem (CID 571571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).