2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one

C8H11BrN2O3 — CID 105061612

IUPAC2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(O)CBr)n1
InChIInChI=1S/C8H11BrN2O3/c1-14-7-2-3-8(13)11(10-7)5-6(12)4-9/h2-3,6,12H,4-5H2,1H3
InChIKeyILBQFYJLSNMKIH-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.01
Rot. Bonds4

About 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one

2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one (PubChem CID 105061612) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one
PubChem CID105061612
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Name2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(O)CBr)n1
InChIInChI=1S/C8H11BrN2O3/c1-14-7-2-3-8(13)11(10-7)5-6(12)4-9/h2-3,6,12H,4-5H2,1H3
InChIKeyILBQFYJLSNMKIH-UHFFFAOYSA-N
XLogP0.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one (CID 105061612) is 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC(O)CBr)n1.
What is the InChIKey of 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one?
The InChIKey is ILBQFYJLSNMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c1-14-7-2-3-8(13)11(10-7)5-6(12)4-9/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one?
2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one has a molecular weight of 263.09 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxypropyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).