5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one

C12H10ClFN2O2 — CID 83583893

IUPAC5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(F)cc1-c1cc(CCl)c(=O)[nH]n1
InChIInChI=1S/C12H10ClFN2O2/c1-18-11-3-2-8(14)5-9(11)10-4-7(6-13)12(17)16-15-10/h2-5H,6H2,1H3,(H,16,17)
InChIKeyUUSOXQQXBSSDAB-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.32
Rot. Bonds3

About 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one

5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one (PubChem CID 83583893) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one
PubChem CID83583893
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(F)cc1-c1cc(CCl)c(=O)[nH]n1
InChIInChI=1S/C12H10ClFN2O2/c1-18-11-3-2-8(14)5-9(11)10-4-7(6-13)12(17)16-15-10/h2-5H,6H2,1H3,(H,16,17)
InChIKeyUUSOXQQXBSSDAB-UHFFFAOYSA-N
XLogP2.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one (CID 83583893) is 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one is COc1ccc(F)cc1-c1cc(CCl)c(=O)[nH]n1.
What is the InChIKey of 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is UUSOXQQXBSSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-18-11-3-2-8(14)5-9(11)10-4-7(6-13)12(17)16-15-10/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one?
5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 268.68 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 83583893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).