4-but-3-enyl-1H-quinoline-2,5,8-trione

C13H11NO3 — CID 15370081

IUPAC4-but-3-enyl-1H-quinoline-2,5,8-trione
SMILESC=CCCc1cc(=O)[nH]c2c1C(=O)C=CC2=O
InChIInChI=1S/C13H11NO3/c1-2-3-4-8-7-11(17)14-13-10(16)6-5-9(15)12(8)13/h2,5-7H,1,3-4H2,(H,14,17)
InChIKeyZKWGQYLJOGBHSE-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.43
Rot. Bonds3

About 4-but-3-enyl-1H-quinoline-2,5,8-trione

4-but-3-enyl-1H-quinoline-2,5,8-trione (PubChem CID 15370081) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-but-3-enyl-1H-quinoline-2,5,8-trione.

Molecular Properties

Compound Name4-but-3-enyl-1H-quinoline-2,5,8-trione
PubChem CID15370081
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-but-3-enyl-1H-quinoline-2,5,8-trione
SMILESC=CCCc1cc(=O)[nH]c2c1C(=O)C=CC2=O
InChIInChI=1S/C13H11NO3/c1-2-3-4-8-7-11(17)14-13-10(16)6-5-9(15)12(8)13/h2,5-7H,1,3-4H2,(H,14,17)
InChIKeyZKWGQYLJOGBHSE-UHFFFAOYSA-N
XLogP1.43
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1H-quinoline-2,5,8-trione?
The IUPAC name of 4-but-3-enyl-1H-quinoline-2,5,8-trione (CID 15370081) is 4-but-3-enyl-1H-quinoline-2,5,8-trione.
What is the SMILES notation for 4-but-3-enyl-1H-quinoline-2,5,8-trione?
The canonical SMILES for 4-but-3-enyl-1H-quinoline-2,5,8-trione is C=CCCc1cc(=O)[nH]c2c1C(=O)C=CC2=O.
What is the InChIKey of 4-but-3-enyl-1H-quinoline-2,5,8-trione?
The InChIKey is ZKWGQYLJOGBHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-3-4-8-7-11(17)14-13-10(16)6-5-9(15)12(8)13/h2,5-7H,1,3-4H2,(H,14,17).
What are the key properties of 4-but-3-enyl-1H-quinoline-2,5,8-trione?
4-but-3-enyl-1H-quinoline-2,5,8-trione has a molecular weight of 229.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1H-quinoline-2,5,8-trione is sourced from PubChem (CID 15370081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).