2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione

C13H11BrN2O4 — CID 62019352

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCOc1ccc(C(=O)Cn2[nH]c(=O)ccc2=O)cc1Br
InChIInChI=1S/C13H11BrN2O4/c1-20-11-3-2-8(6-9(11)14)10(17)7-16-13(19)5-4-12(18)15-16/h2-6H,7H2,1H3,(H,15,18)
InChIKeyXCYIJMAPTLLJIS-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 62019352) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID62019352
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCOc1ccc(C(=O)Cn2[nH]c(=O)ccc2=O)cc1Br
InChIInChI=1S/C13H11BrN2O4/c1-20-11-3-2-8(6-9(11)14)10(17)7-16-13(19)5-4-12(18)15-16/h2-6H,7H2,1H3,(H,15,18)
InChIKeyXCYIJMAPTLLJIS-UHFFFAOYSA-N
XLogP1.19
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019357
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 62019352) is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione is COc1ccc(C(=O)Cn2[nH]c(=O)ccc2=O)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is XCYIJMAPTLLJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-20-11-3-2-8(6-9(11)14)10(17)7-16-13(19)5-4-12(18)15-16/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 339.15 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 62019352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).