pyridin-3-yl benzoate

C12H9NO2 — CID 569697

IUPACpyridin-3-yl benzoate
SMILESO=C(Oc1cccnc1)c1ccccc1
InChIInChI=1S/C12H9NO2/c14-12(10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H
InChIKeyQIVALJLFVRSZHT-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.30
Rot. Bonds2

About pyridin-3-yl benzoate

pyridin-3-yl benzoate (PubChem CID 569697) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is pyridin-3-yl benzoate.

Molecular Properties

Compound Namepyridin-3-yl benzoate
PubChem CID569697
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Namepyridin-3-yl benzoate
SMILESO=C(Oc1cccnc1)c1ccccc1
InChIInChI=1S/C12H9NO2/c14-12(10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H
InChIKeyQIVALJLFVRSZHT-UHFFFAOYSA-N
XLogP2.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl benzoate?
The IUPAC name of pyridin-3-yl benzoate (CID 569697) is pyridin-3-yl benzoate.
What is the SMILES notation for pyridin-3-yl benzoate?
The canonical SMILES for pyridin-3-yl benzoate is O=C(Oc1cccnc1)c1ccccc1.
What is the InChIKey of pyridin-3-yl benzoate?
The InChIKey is QIVALJLFVRSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-12(10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H.
What are the key properties of pyridin-3-yl benzoate?
pyridin-3-yl benzoate has a molecular weight of 199.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl benzoate is sourced from PubChem (CID 569697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).