2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one

C17H23BN2O3 — CID 59232418

IUPAC2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
SMILESCN1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1=O
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-8-6-12(7-9-13)14-10-11-15(21)20(5)19-14/h6-9H,10-11H2,1-5H3
InChIKeyHAXMZFDSJLRIEM-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.94
Rot. Bonds2

About 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one

2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one (PubChem CID 59232418) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
PubChem CID59232418
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
SMILESCN1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1=O
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-8-6-12(7-9-13)14-10-11-15(21)20(5)19-14/h6-9H,10-11H2,1-5H3
InChIKeyHAXMZFDSJLRIEM-UHFFFAOYSA-N
XLogP1.94
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one 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-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one (CID 59232418) is 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one is CN1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1=O.
What is the InChIKey of 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one?
The InChIKey is HAXMZFDSJLRIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13-8-6-12(7-9-13)14-10-11-15(21)20(5)19-14/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one?
2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one has a molecular weight of 314.19 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 59232418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).