ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate

C13H14N2O3 — CID 91284861

IUPACethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=NC(=O)C1C#N
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-5-3-4-6-10(8)15-12(16)9(11)7-14/h9H,2-6H2,1H3
InChIKeyHABSDTDYJGBQQJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.54
Rot. Bonds2

About ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate

ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate (PubChem CID 91284861) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate
PubChem CID91284861
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=NC(=O)C1C#N
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-5-3-4-6-10(8)15-12(16)9(11)7-14/h9H,2-6H2,1H3
InChIKeyHABSDTDYJGBQQJ-UHFFFAOYSA-N
XLogP1.54
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate
CID 90702901
Ethyl 3-cyano-2,3-dihydro-2-oxo-6-propyl-4-pyridinecarboxylate
CID 74376984
ethyl 3-cyano-6-methyl-2-oxo-3H-pyridine-4-carboxylate
CID 78175600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate (CID 91284861) is ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate is CCOC(=O)C1=C2CCCCC2=NC(=O)C1C#N.
What is the InChIKey of ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate?
The InChIKey is HABSDTDYJGBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-5-3-4-6-10(8)15-12(16)9(11)7-14/h9H,2-6H2,1H3.
What are the key properties of ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate?
ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-oxo-5,6,7,8-tetrahydro-3H-quinoline-4-carboxylate is sourced from PubChem (CID 91284861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).