ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate

C13H11NO3 — CID 156790402

IUPACethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccccc2C1=C=O
InChIInChI=1S/C13H11NO3/c1-2-17-13(16)10-7-14-12-6-4-3-5-9(12)11(10)8-15/h3-7,10H,2H2,1H3
InChIKeyLESCHLFXAXFOHN-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.80
Rot. Bonds2

About ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate

ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate (PubChem CID 156790402) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate
PubChem CID156790402
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Nameethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccccc2C1=C=O
InChIInChI=1S/C13H11NO3/c1-2-17-13(16)10-7-14-12-6-4-3-5-9(12)11(10)8-15/h3-7,10H,2H2,1H3
InChIKeyLESCHLFXAXFOHN-UHFFFAOYSA-N
XLogP1.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze ethyl 4-(oxomethylidene)-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

Related Compounds

4-(oxomethylidene)-3H-quinoline-3-carboxylic acid
CID 156790403
ethyl 6-methyl-4-oxo-3H-quinoline-3-carboxylate
CID 67838027
ethyl 6-bromo-4-sulfanylidene-3H-quinoline-3-carboxylate
CID 75192524
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate
CID 178189486
ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate
CID 78205782
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
CID 67483630
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate
CID 13427041
ethyl 4-methyl-3H-pyrrole-3-carboxylate
CID 45090136
ethyl 3-(2-chlorophenyl)-2H-azirine-2-carboxylate
CID 71574107
ethyl 6,8-dimethyl-4-oxo-3H-quinoline-3-carboxylate
CID 78199675
ethyl (3R)-4-bromo-5-nitro-3H-pyrrole-3-carboxylate
CID 92856971

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate (CID 156790402) is ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2ccccc2C1=C=O.
What is the InChIKey of ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate?
The InChIKey is LESCHLFXAXFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-17-13(16)10-7-14-12-6-4-3-5-9(12)11(10)8-15/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate?
ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate has a molecular weight of 229.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxomethylidene)-3H-quinoline-3-carboxylate is sourced from PubChem (CID 156790402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).