phenyl pyridine-4-carboxylate

C12H9NO2 — CID 571548

IUPACphenyl pyridine-4-carboxylate
SMILESO=C(Oc1ccccc1)c1ccncc1
InChIInChI=1S/C12H9NO2/c14-12(10-6-8-13-9-7-10)15-11-4-2-1-3-5-11/h1-9H
InChIKeyRGQQGHGIUCRECH-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.30
Rot. Bonds2

About phenyl pyridine-4-carboxylate

phenyl pyridine-4-carboxylate (PubChem CID 571548) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is phenyl pyridine-4-carboxylate.

Molecular Properties

Compound Namephenyl pyridine-4-carboxylate
PubChem CID571548
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Namephenyl pyridine-4-carboxylate
SMILESO=C(Oc1ccccc1)c1ccncc1
InChIInChI=1S/C12H9NO2/c14-12(10-6-8-13-9-7-10)15-11-4-2-1-3-5-11/h1-9H
InChIKeyRGQQGHGIUCRECH-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

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 pyridine-4-carboxylate?
The IUPAC name of phenyl pyridine-4-carboxylate (CID 571548) is phenyl pyridine-4-carboxylate.
What is the SMILES notation for phenyl pyridine-4-carboxylate?
The canonical SMILES for phenyl pyridine-4-carboxylate is O=C(Oc1ccccc1)c1ccncc1.
What is the InChIKey of phenyl pyridine-4-carboxylate?
The InChIKey is RGQQGHGIUCRECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-12(10-6-8-13-9-7-10)15-11-4-2-1-3-5-11/h1-9H.
What are the key properties of phenyl pyridine-4-carboxylate?
phenyl pyridine-4-carboxylate 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 phenyl pyridine-4-carboxylate is sourced from PubChem (CID 571548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).