phenyl 2-pyridin-4-ylacetate

C13H11NO2 — CID 11218132

IUPACphenyl 2-pyridin-4-ylacetate
SMILESO=C(Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C13H11NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyVTYICJGIGXCMFA-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.23
Rot. Bonds3

About phenyl 2-pyridin-4-ylacetate

phenyl 2-pyridin-4-ylacetate (PubChem CID 11218132) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is phenyl 2-pyridin-4-ylacetate.

Molecular Properties

Compound Namephenyl 2-pyridin-4-ylacetate
PubChem CID11218132
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namephenyl 2-pyridin-4-ylacetate
SMILESO=C(Cc1ccncc1)Oc1ccccc1
InChIInChI=1S/C13H11NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyVTYICJGIGXCMFA-UHFFFAOYSA-N
XLogP2.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-pyridin-4-ylacetate?
The IUPAC name of phenyl 2-pyridin-4-ylacetate (CID 11218132) is phenyl 2-pyridin-4-ylacetate.
What is the SMILES notation for phenyl 2-pyridin-4-ylacetate?
The canonical SMILES for phenyl 2-pyridin-4-ylacetate is O=C(Cc1ccncc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-pyridin-4-ylacetate?
The InChIKey is VTYICJGIGXCMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of phenyl 2-pyridin-4-ylacetate?
phenyl 2-pyridin-4-ylacetate has a molecular weight of 213.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-pyridin-4-ylacetate is sourced from PubChem (CID 11218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).