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

C13H13NO3 — CID 67838027

IUPACethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(C)cc2C1=O
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-5-4-8(2)6-9(11)12(10)15/h4-7,10H,3H2,1-2H3
InChIKeyZFZJYHBRFFERDE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.07
Rot. Bonds2

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

ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate (PubChem CID 67838027) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate
PubChem CID67838027
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccc(C)cc2C1=O
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-5-4-8(2)6-9(11)12(10)15/h4-7,10H,3H2,1-2H3
InChIKeyZFZJYHBRFFERDE-UHFFFAOYSA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate (CID 67838027) is ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2ccc(C)cc2C1=O.
What is the InChIKey of ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate?
The InChIKey is ZFZJYHBRFFERDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-5-4-8(2)6-9(11)12(10)15/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate?
ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate is sourced from PubChem (CID 67838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).