4-Bromo-6-methylpyridazin-3(2H)-one
PubChem CID
51358562
Structure
Molecular Formula
Synonyms
- 4-Bromo-6-methylpyridazin-3(2H)-one
- 954240-46-1
- 5-bromo-3-methyl-1H-pyridazin-6-one
- 4-BROMO-6-METHYL-2H-PYRIDAZIN-3-ONE
- MFCD09701342
Molecular Weight
189.01 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-05-17
- Modify:2025-01-18
See also: 4-Bromo-6-methyl-pyridazin-3-ol (annotation moved to).
Chemical Structure Depiction
5-bromo-3-methyl-1H-pyridazin-6-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C5H5BrN2O/c1-3-2-4(6)5(9)8-7-3/h2H,1H3,(H,8,9)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MOHYHLFTBMNVDU-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=NNC(=O)C(=C1)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H5BrN2O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
954240-46-1
- 4-Bromo-6-methylpyridazin-3(2H)-one
- 954240-46-1
- 5-bromo-3-methyl-1H-pyridazin-6-one
- 4-BROMO-6-METHYL-2H-PYRIDAZIN-3-ONE
- MFCD09701342
- 4-bromo-6-methyl-2,3-dihydropyridazin-3-one
- SCHEMBL20743794
- DTXSID80680026
- CS-D0156
- AKOS006332419
- DS-6419
- SB40272
- SY108181
- DB-080273
- EN300-7043817
- 4-Bromo-6-methyl-3(2H)-pyridazinone, AldrichCPR
- Z1198221079
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
189.01 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
187.95853 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
187.95853 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
41.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
207
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
4-Bromo-6-methyl-pyridazin-3-ol (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MOHYHLFTBMNVDU-UHFFFAOYSA-N
- EPA DSSTox4-Bromo-6-methylpyridazin-3(2H)-onehttps://comptox.epa.gov/dashboard/DTXSID80680026CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata4-Bromo-6-methylpyridazin-3(2H)-onehttps://www.wikidata.org/wiki/Q82603504
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 397423585https://pubchem.ncbi.nlm.nih.gov/substance/397423585
CONTENTS