benzyl 6-oxo-1H-pyridine-3-carboxylate

C13H11NO3 — CID 7023014

IUPACbenzyl 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
InChIKeyHGBIRINXNOIQIR-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.73
Rot. Bonds3

About benzyl 6-oxo-1H-pyridine-3-carboxylate

benzyl 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 7023014) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is benzyl 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-oxo-1H-pyridine-3-carboxylate
PubChem CID7023014
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Namebenzyl 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
InChIKeyHGBIRINXNOIQIR-UHFFFAOYSA-N
XLogP1.73
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of benzyl 6-oxo-1H-pyridine-3-carboxylate (CID 7023014) is benzyl 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for benzyl 6-oxo-1H-pyridine-3-carboxylate is O=C(OCc1ccccc1)c1ccc(=O)[nH]c1.
What is the InChIKey of benzyl 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is HGBIRINXNOIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15).
What are the key properties of benzyl 6-oxo-1H-pyridine-3-carboxylate?
benzyl 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 7023014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).