propan-2-yl pyridine-4-carboxylate

C9H11NO2 — CID 504307

IUPACpropan-2-yl pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccncc1
InChIInChI=1S/C9H11NO2/c1-7(2)12-9(11)8-3-5-10-6-4-8/h3-7H,1-2H3
InChIKeyFBDVYRNKUYCAGB-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.65
Rot. Bonds2

About propan-2-yl pyridine-4-carboxylate

propan-2-yl pyridine-4-carboxylate (PubChem CID 504307) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is propan-2-yl pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl pyridine-4-carboxylate
PubChem CID504307
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namepropan-2-yl pyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccncc1
InChIInChI=1S/C9H11NO2/c1-7(2)12-9(11)8-3-5-10-6-4-8/h3-7H,1-2H3
InChIKeyFBDVYRNKUYCAGB-UHFFFAOYSA-N
XLogP1.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 propan-2-yl pyridine-4-carboxylate?
The IUPAC name of propan-2-yl pyridine-4-carboxylate (CID 504307) is propan-2-yl pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl pyridine-4-carboxylate is CC(C)OC(=O)c1ccncc1.
What is the InChIKey of propan-2-yl pyridine-4-carboxylate?
The InChIKey is FBDVYRNKUYCAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-3-5-10-6-4-8/h3-7H,1-2H3.
What are the key properties of propan-2-yl pyridine-4-carboxylate?
propan-2-yl pyridine-4-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl pyridine-4-carboxylate is sourced from PubChem (CID 504307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).