2-(6-chlorohexyl)-6-methoxypyridazin-3-one

C11H17ClN2O2 — CID 105061597

IUPAC2-(6-chlorohexyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCCCCl)n1
InChIInChI=1S/C11H17ClN2O2/c1-16-10-6-7-11(15)14(13-10)9-5-3-2-4-8-12/h6-7H,2-5,8-9H2,1H3
InChIKeyRLTWVLSRDUKJPJ-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.05
Rot. Bonds7

About 2-(6-chlorohexyl)-6-methoxypyridazin-3-one

2-(6-chlorohexyl)-6-methoxypyridazin-3-one (PubChem CID 105061597) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-(6-chlorohexyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(6-chlorohexyl)-6-methoxypyridazin-3-one
PubChem CID105061597
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name2-(6-chlorohexyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCCCCl)n1
InChIInChI=1S/C11H17ClN2O2/c1-16-10-6-7-11(15)14(13-10)9-5-3-2-4-8-12/h6-7H,2-5,8-9H2,1H3
InChIKeyRLTWVLSRDUKJPJ-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(6-chlorohexyl)-6-methoxypyridazin-3-one (CID 105061597) is 2-(6-chlorohexyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(6-chlorohexyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(6-chlorohexyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCCCCCl)n1.
What is the InChIKey of 2-(6-chlorohexyl)-6-methoxypyridazin-3-one?
The InChIKey is RLTWVLSRDUKJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-16-10-6-7-11(15)14(13-10)9-5-3-2-4-8-12/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 2-(6-chlorohexyl)-6-methoxypyridazin-3-one?
2-(6-chlorohexyl)-6-methoxypyridazin-3-one has a molecular weight of 244.72 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).