2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one

C11H17BrN2O2 — CID 105061592

IUPAC2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CBr)C(C)C)n1
InChIInChI=1S/C11H17BrN2O2/c1-8(2)9(6-12)7-14-11(15)5-4-10(13-14)16-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGKRLMXAMXWWRFS-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one

2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one (PubChem CID 105061592) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one
PubChem CID105061592
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CBr)C(C)C)n1
InChIInChI=1S/C11H17BrN2O2/c1-8(2)9(6-12)7-14-11(15)5-4-10(13-14)16-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGKRLMXAMXWWRFS-UHFFFAOYSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one (CID 105061592) is 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC(CBr)C(C)C)n1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one?
The InChIKey is GKRLMXAMXWWRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-8(2)9(6-12)7-14-11(15)5-4-10(13-14)16-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one?
2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one has a molecular weight of 289.17 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).