benzyl 4-oxopyridine-1-carboxylate

C13H11NO3 — CID 44754797

IUPACbenzyl 4-oxopyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc(=O)cc1
InChIInChI=1S/C13H11NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZCCHQJQTIZQDDF-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.03
Rot. Bonds2

About benzyl 4-oxopyridine-1-carboxylate

benzyl 4-oxopyridine-1-carboxylate (PubChem CID 44754797) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is benzyl 4-oxopyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxopyridine-1-carboxylate
PubChem CID44754797
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Namebenzyl 4-oxopyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc(=O)cc1
InChIInChI=1S/C13H11NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZCCHQJQTIZQDDF-UHFFFAOYSA-N
XLogP2.03
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxopyridine-1-carboxylate?
The IUPAC name of benzyl 4-oxopyridine-1-carboxylate (CID 44754797) is benzyl 4-oxopyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-oxopyridine-1-carboxylate?
The canonical SMILES for benzyl 4-oxopyridine-1-carboxylate is O=C(OCc1ccccc1)n1ccc(=O)cc1.
What is the InChIKey of benzyl 4-oxopyridine-1-carboxylate?
The InChIKey is ZCCHQJQTIZQDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-oxopyridine-1-carboxylate?
benzyl 4-oxopyridine-1-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxopyridine-1-carboxylate is sourced from PubChem (CID 44754797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).