2-(4-Bromophenyl)-4-methylphthalazin-1-one
Basic information
- CAS
331946-95-3- Standard SMILES
Cc1nn(-c2ccc(Br)cc2)c(=O)c2ccccc12- InChIKey
XQMYCQQCDKDZGI-UHFFFAOYSA-N- Molecular formula
- C15H11BrN2O
- Average molar mass
- 315.16 g/mol
- Monoisotopic mass
- 314.00548
Names & identifiers
- Preferred name
- 2-(4-Bromophenyl)-4-methylphthalazin-1-one
- IUPAC
- 2-(4-bromophenyl)-4-methylphthalazin-1-one
- English name
- 2-(4-Bromophenyl)-4-methyl-1(2H)-phthalazinone
- Molecular formula
- C15H11BrN2O
- Molecular weight
- 315.16
Names & synonyms
331946-95-32-(4-bromophenyl)-4-methylphthalazin-1-one2-(4-bromophenyl)-4-methylphthalazin-1(2H)-one2-(4-bromophenyl)-4-methyl-1(2H)-phthalazinone2-(4-bromophenyl)-4-methyl-1,2-dihydrophthalazin-1-oneCBMicro_014919Cambridge id 5243870Oprea1_131582Oprea1_518009MLS001166289F1775-0033CHEMBL1492240
Show more names
1(2H)-Phthalazinone, 2-(4-bromophenyl)-4-methyl-
DTXSID001320251HMS2862L24SMSF0005355STK042559AKOS0017378985F-419SCB14899SMR000549903
Database identifiers
- CAS
331946-95-3- PubChem CID
- 755477
- DTXSID
DTXSID001320251- ChEMBL
CHEMBL1492240
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 388
Experimental & physicochemical properties
Solubility6.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 453.9 · 453.9±47.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -0.91 · -0.91±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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