3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one

C12H8BrFN2O2 — CID 87892491

IUPAC3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one
SMILESO=C(c1ccccc1F)C(Br)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H8BrFN2O2/c13-11(9-5-6-10(17)16-15-9)12(18)7-3-1-2-4-8(7)14/h1-6,11H,(H,16,17)
InChIKeyGSFWYLIWRGWPGY-UHFFFAOYSA-N
MW311.11 g/mol
LogP2.23
Rot. Bonds3

About 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one

3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one (PubChem CID 87892491) has the molecular formula C12H8BrFN2O2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one
PubChem CID87892491
Molecular FormulaC12H8BrFN2O2
Molecular Weight311.11 g/mol
Exact Mass309.98
IUPAC Name3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one
SMILESO=C(c1ccccc1F)C(Br)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H8BrFN2O2/c13-11(9-5-6-10(17)16-15-9)12(18)7-3-1-2-4-8(7)14/h1-6,11H,(H,16,17)
InChIKeyGSFWYLIWRGWPGY-UHFFFAOYSA-N
XLogP2.23
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-2-methyl-3-oxopropanal
CID 112677228
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
ethane;3-propan-2-yl-1H-pyridazin-6-one
CID 170791232
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
(2R)-1-(2-fluorophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 129396293
2-amino-1-(2-fluorophenyl)-2-methoxyethanone
CID 57287151
N'-(2-bromobenzoyl)-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29264522
2-fluorobenzoyl chloride
CID 9808
3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924244
bromo 2-fluorobenzoate
CID 68843510

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one (CID 87892491) is 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one is O=C(c1ccccc1F)C(Br)c1ccc(=O)[nH]n1.
What is the InChIKey of 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one?
The InChIKey is GSFWYLIWRGWPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2/c13-11(9-5-6-10(17)16-15-9)12(18)7-3-1-2-4-8(7)14/h1-6,11H,(H,16,17).
What are the key properties of 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one?
3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one has a molecular weight of 311.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2-fluorophenyl)-2-oxoethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 87892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).