ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate

C14H13NO4 — CID 3245723

IUPACethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)9-4-5-12-10(6-9)13(17)11(7-15-12)8(2)16/h4-7H,3H2,1-2H3,(H,15,17)
InChIKeyXQCVESOLVZAKET-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.91
Rot. Bonds3

About ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate

ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 3245723) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate
PubChem CID3245723
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)9-4-5-12-10(6-9)13(17)11(7-15-12)8(2)16/h4-7H,3H2,1-2H3,(H,15,17)
InChIKeyXQCVESOLVZAKET-UHFFFAOYSA-N
XLogP1.91
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate (CID 3245723) is ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1.
What is the InChIKey of ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is XQCVESOLVZAKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-19-14(18)9-4-5-12-10(6-9)13(17)11(7-15-12)8(2)16/h4-7H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate?
ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 3245723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).