2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one

C13H13BrN2O2 — CID 110936081

IUPAC2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-9-2-7-13(18)16(15-9)8-12(17)10-3-5-11(14)6-4-10/h2-7,12,17H,8H2,1H3
InChIKeyXEQPAINSTXASTN-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.05
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one

2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one (PubChem CID 110936081) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
PubChem CID110936081
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O2/c1-9-2-7-13(18)16(15-9)8-12(17)10-3-5-11(14)6-4-10/h2-7,12,17H,8H2,1H3
InChIKeyXEQPAINSTXASTN-UHFFFAOYSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-2-methylpropyl)-6-methylpyridazin-3-one
CID 64995557
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
2-[(2S)-2-aminopropyl]-6-methylpyridazin-3-one
CID 94898157
6-methyl-2-[2-(methylamino)propyl]pyridazin-3-one
CID 62923532
1-(4-bromophenyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)ethanol
CID 75515190
2-(4-bromophenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]acetamide
CID 121058930
(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 99107338
3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
CID 64535938
2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one
CID 114380575
6-methyl-2-[2-(methylamino)-2-phenylethyl]pyridazin-3-one
CID 62923540
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one (CID 110936081) is 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(O)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
The InChIKey is XEQPAINSTXASTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-2-7-13(18)16(15-9)8-12(17)10-3-5-11(14)6-4-10/h2-7,12,17H,8H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one?
2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one has a molecular weight of 309.16 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110936081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).