[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid

C13H13BCl2N2O4 — CID 155637453

IUPAC[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(B(O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C13H13BCl2N2O4/c1-6(2)8-5-11(17-18-13(8)19)22-12-9(15)3-7(14(20)21)4-10(12)16/h3-6,20-21H,1-2H3,(H,18,19)
InChIKeyMIWIRPLZCCJZKO-UHFFFAOYSA-N
MW342.98 g/mol
LogP1.67
Rot. Bonds4

About [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid

[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid (PubChem CID 155637453) has the molecular formula C13H13BCl2N2O4 and a molecular weight of 342.98 g/mol. Its IUPAC name is [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
PubChem CID155637453
Molecular FormulaC13H13BCl2N2O4
Molecular Weight342.98 g/mol
Exact Mass342.03
IUPAC Name[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(B(O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C13H13BCl2N2O4/c1-6(2)8-5-11(17-18-13(8)19)22-12-9(15)3-7(14(20)21)4-10(12)16/h3-6,20-21H,1-2H3,(H,18,19)
InChIKeyMIWIRPLZCCJZKO-UHFFFAOYSA-N
XLogP1.67
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.98
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?
The IUPAC name of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid (CID 155637453) is [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid.
What is the SMILES notation for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?
The canonical SMILES for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid is CC(C)c1cc(Oc2c(Cl)cc(B(O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?
The InChIKey is MIWIRPLZCCJZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BCl2N2O4/c1-6(2)8-5-11(17-18-13(8)19)22-12-9(15)3-7(14(20)21)4-10(12)16/h3-6,20-21H,1-2H3,(H,18,19).
What are the key properties of [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid?
[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid has a molecular weight of 342.98 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid is sourced from PubChem (CID 155637453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).