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

C14H13NO4 — CID 78205782

IUPACethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(C(C)=O)cc2C1=O
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15-12-5-4-9(8(2)16)6-10(12)13(11)17/h4-7,11H,3H2,1-2H3
InChIKeyHJLVIXMCPPNUFU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.97
Rot. Bonds3

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

ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate (PubChem CID 78205782) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate
PubChem CID78205782
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(C(C)=O)cc2C1=O
InChIInChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15-12-5-4-9(8(2)16)6-10(12)13(11)17/h4-7,11H,3H2,1-2H3
InChIKeyHJLVIXMCPPNUFU-UHFFFAOYSA-N
XLogP1.97
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate (CID 78205782) is ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2ccc(C(C)=O)cc2C1=O.
What is the InChIKey of ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate?
The InChIKey is HJLVIXMCPPNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-19-14(18)11-7-15-12-5-4-9(8(2)16)6-10(12)13(11)17/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate?
ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate is sourced from PubChem (CID 78205782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).