4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one

C16H17Br2N3O3 — CID 142588508

IUPAC4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cc(Oc2c(Br)cc(Br)nc2C)c(=O)n(C2CCCCO2)n1
InChIInChI=1S/C16H17Br2N3O3/c1-9-7-12(24-15-10(2)19-13(18)8-11(15)17)16(22)21(20-9)14-5-3-4-6-23-14/h7-8,14H,3-6H2,1-2H3
InChIKeyLSMOFPMSDCQLCN-UHFFFAOYSA-N
MW459.14 g/mol
LogP4.27
Rot. Bonds3

About 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one

4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 142588508) has the molecular formula C16H17Br2N3O3 and a molecular weight of 459.14 g/mol. Its IUPAC name is 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one
PubChem CID142588508
Molecular FormulaC16H17Br2N3O3
Molecular Weight459.14 g/mol
Exact Mass456.96
IUPAC Name4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one
SMILESCc1cc(Oc2c(Br)cc(Br)nc2C)c(=O)n(C2CCCCO2)n1
InChIInChI=1S/C16H17Br2N3O3/c1-9-7-12(24-15-10(2)19-13(18)8-11(15)17)16(22)21(20-9)14-5-3-4-6-23-14/h7-8,14H,3-6H2,1-2H3
InChIKeyLSMOFPMSDCQLCN-UHFFFAOYSA-N
XLogP4.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.14
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one (CID 142588508) is 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one is Cc1cc(Oc2c(Br)cc(Br)nc2C)c(=O)n(C2CCCCO2)n1.
What is the InChIKey of 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is LSMOFPMSDCQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N3O3/c1-9-7-12(24-15-10(2)19-13(18)8-11(15)17)16(22)21(20-9)14-5-3-4-6-23-14/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one?
4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 459.14 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dibromo-2-methyl-3-pyridinyl)oxy]-6-methyl-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 142588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).