(4-formylphenyl) pyridine-3-carboxylate

C13H9NO3 — CID 878802

IUPAC(4-formylphenyl) pyridine-3-carboxylate
SMILESO=Cc1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C13H9NO3/c15-9-10-3-5-12(6-4-10)17-13(16)11-2-1-7-14-8-11/h1-9H
InChIKeyMEASBTFUQUJCEP-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.11
Rot. Bonds3

About (4-formylphenyl) pyridine-3-carboxylate

(4-formylphenyl) pyridine-3-carboxylate (PubChem CID 878802) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is (4-formylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) pyridine-3-carboxylate
PubChem CID878802
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name(4-formylphenyl) pyridine-3-carboxylate
SMILESO=Cc1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C13H9NO3/c15-9-10-3-5-12(6-4-10)17-13(16)11-2-1-7-14-8-11/h1-9H
InChIKeyMEASBTFUQUJCEP-UHFFFAOYSA-N
XLogP2.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) pyridine-3-carboxylate?
The IUPAC name of (4-formylphenyl) pyridine-3-carboxylate (CID 878802) is (4-formylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-formylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-formylphenyl) pyridine-3-carboxylate is O=Cc1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of (4-formylphenyl) pyridine-3-carboxylate?
The InChIKey is MEASBTFUQUJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-9-10-3-5-12(6-4-10)17-13(16)11-2-1-7-14-8-11/h1-9H.
What are the key properties of (4-formylphenyl) pyridine-3-carboxylate?
(4-formylphenyl) pyridine-3-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).