2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C15H10ClN3O3 — CID 16733655

IUPAC2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESC#CC(C)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C15H10ClN3O3/c1-3-7(2)19-15(22)11-12(14(21)18-19)17-10-6-8(16)4-5-9(10)13(11)20/h1,4-7H,2H3,(H,17,20)(H,18,21)
InChIKeyZUQNHDHMGCBVJM-UHFFFAOYSA-N
MW315.72 g/mol
LogP1.38
Rot. Bonds1

About 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 16733655) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID16733655
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESC#CC(C)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C15H10ClN3O3/c1-3-7(2)19-15(22)11-12(14(21)18-19)17-10-6-8(16)4-5-9(10)13(11)20/h1,4-7H,2H3,(H,17,20)(H,18,21)
InChIKeyZUQNHDHMGCBVJM-UHFFFAOYSA-N
XLogP1.38
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione 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 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 16733655) is 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is C#CC(C)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O.
What is the InChIKey of 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is ZUQNHDHMGCBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-3-7(2)19-15(22)11-12(14(21)18-19)17-10-6-8(16)4-5-9(10)13(11)20/h1,4-7H,2H3,(H,17,20)(H,18,21).
What are the key properties of 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 315.72 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yl-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 16733655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).