2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one

C11H17ClN2O2 — CID 105061605

IUPAC2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCC(C)CCCl)n1
InChIInChI=1S/C11H17ClN2O2/c1-9(5-7-12)6-8-14-11(15)4-3-10(13-14)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyXUZVFILCRJMENB-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.91
Rot. Bonds6

About 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one

2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one (PubChem CID 105061605) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one
PubChem CID105061605
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCC(C)CCCl)n1
InChIInChI=1S/C11H17ClN2O2/c1-9(5-7-12)6-8-14-11(15)4-3-10(13-14)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyXUZVFILCRJMENB-UHFFFAOYSA-N
XLogP1.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.91
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-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one (CID 105061605) is 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCC(C)CCCl)n1.
What is the InChIKey of 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one?
The InChIKey is XUZVFILCRJMENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-9(5-7-12)6-8-14-11(15)4-3-10(13-14)16-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one?
2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one has a molecular weight of 244.72 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methylpentyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).