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

C13H9BrF2N2O3 — CID 58072382

IUPAC3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(C)=O)c1=O
InChIInChI=1S/C13H9BrF2N2O3/c1-6(19)12-13(20)11(21-2)5-18(17-12)10-4-8(15)7(14)3-9(10)16/h3-5H,1-2H3
InChIKeyQQCFOHSUKNFTOC-UHFFFAOYSA-N
MW359.13 g/mol
LogP2.48
Rot. Bonds3

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

3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one (PubChem CID 58072382) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one
PubChem CID58072382
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(C)=O)c1=O
InChIInChI=1S/C13H9BrF2N2O3/c1-6(19)12-13(20)11(21-2)5-18(17-12)10-4-8(15)7(14)3-9(10)16/h3-5H,1-2H3
InChIKeyQQCFOHSUKNFTOC-UHFFFAOYSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one?
The IUPAC name of 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one (CID 58072382) is 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one?
The canonical SMILES for 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one is COc1cn(-c2cc(F)c(Br)cc2F)nc(C(C)=O)c1=O.
What is the InChIKey of 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one?
The InChIKey is QQCFOHSUKNFTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c1-6(19)12-13(20)11(21-2)5-18(17-12)10-4-8(15)7(14)3-9(10)16/h3-5H,1-2H3.
What are the key properties of 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one?
3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one has a molecular weight of 359.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one is sourced from PubChem (CID 58072382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).