ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate

C14H15NO3 — CID 78199675

IUPACethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2c(C)cc(C)cc2C1=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)5-8(2)6-10(12)13(11)16/h5-7,11H,4H2,1-3H3
InChIKeyRGYKFBQAZBVLCE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.38
Rot. Bonds2

About ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate

ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate (PubChem CID 78199675) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate
PubChem CID78199675
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2c(C)cc(C)cc2C1=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)5-8(2)6-10(12)13(11)16/h5-7,11H,4H2,1-3H3
InChIKeyRGYKFBQAZBVLCE-UHFFFAOYSA-N
XLogP2.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate (CID 78199675) is ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2c(C)cc(C)cc2C1=O.
What is the InChIKey of ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate?
The InChIKey is RGYKFBQAZBVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)5-8(2)6-10(12)13(11)16/h5-7,11H,4H2,1-3H3.
What are the key properties of ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate?
ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate is sourced from PubChem (CID 78199675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).