phenacyl 4-oxo-1H-pyridine-3-carboxylate

C14H11NO4 — CID 141147365

IUPACphenacyl 4-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]ccc1=O)c1ccccc1
InChIInChI=1S/C14H11NO4/c16-12-6-7-15-8-11(12)14(18)19-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyVGTDZBMENVKYJA-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.41
Rot. Bonds4

About phenacyl 4-oxo-1H-pyridine-3-carboxylate

phenacyl 4-oxo-1H-pyridine-3-carboxylate (PubChem CID 141147365) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is phenacyl 4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namephenacyl 4-oxo-1H-pyridine-3-carboxylate
PubChem CID141147365
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Namephenacyl 4-oxo-1H-pyridine-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]ccc1=O)c1ccccc1
InChIInChI=1S/C14H11NO4/c16-12-6-7-15-8-11(12)14(18)19-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyVGTDZBMENVKYJA-UHFFFAOYSA-N
XLogP1.41
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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phenacyl 2,4,6-trihydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of phenacyl 4-oxo-1H-pyridine-3-carboxylate (CID 141147365) is phenacyl 4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for phenacyl 4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for phenacyl 4-oxo-1H-pyridine-3-carboxylate is O=C(COC(=O)c1c[nH]ccc1=O)c1ccccc1.
What is the InChIKey of phenacyl 4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is VGTDZBMENVKYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-12-6-7-15-8-11(12)14(18)19-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16).
What are the key properties of phenacyl 4-oxo-1H-pyridine-3-carboxylate?
phenacyl 4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 257.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 141147365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).