3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one

C13H10BrFN2O3 — CID 59436258

IUPAC3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cccc(Br)c2F)nc(C(C)=O)c1=O
InChIInChI=1S/C13H10BrFN2O3/c1-7(18)12-13(19)10(20-2)6-17(16-12)9-5-3-4-8(14)11(9)15/h3-6H,1-2H3
InChIKeyAUCAZFRPBQAMSN-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.35
Rot. Bonds3

About 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one

3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one (PubChem CID 59436258) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one
PubChem CID59436258
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cccc(Br)c2F)nc(C(C)=O)c1=O
InChIInChI=1S/C13H10BrFN2O3/c1-7(18)12-13(19)10(20-2)6-17(16-12)9-5-3-4-8(14)11(9)15/h3-6H,1-2H3
InChIKeyAUCAZFRPBQAMSN-UHFFFAOYSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one?
The IUPAC name of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one (CID 59436258) is 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one?
The canonical SMILES for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one is COc1cn(-c2cccc(Br)c2F)nc(C(C)=O)c1=O.
What is the InChIKey of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one?
The InChIKey is AUCAZFRPBQAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-7(18)12-13(19)10(20-2)6-17(16-12)9-5-3-4-8(14)11(9)15/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one?
3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one has a molecular weight of 341.14 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4-one is sourced from PubChem (CID 59436258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).