Basic information
- CAS
39962-28-2- Standard SMILES
Cc1noc(C)c1CN1C(=O)c2ccccc2C1=O- InChIKey
SHPRUADECKZSMQ-UHFFFAOYSA-N- Molecular formula
- C14H12N2O3
- Average molar mass
- 256.26 g/mol
- Monoisotopic mass
- 256.08479225
Overview
structure
Names & identifiers
- Preferred name
- N-(3,5-dimethyl-4-isoxazolylmethyl)phthalimide
- IUPAC
- 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]isoindole-1,3-dione
Names & synonyms
N-(3,5-Dimethyl-4-isoxazolylmethyl)phthalimide39962-28-2BW49C59ULPDTXSID401930012-((3,5-Dimethyl-4-isoxazolyl)methyl)-1H-isoindole-1,3(2H)-dione1h-isoindole-1,3(2h)-dione, 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-Ro7-81171H-Isoindole-1,3(2H)-dione, 2-((3,5-dimethyl-4-isoxazolyl)methyl)-2-[(3,5-Dimethyl-4-isoxazolyl)methyl]-1H-isoindole-1,3(2H)-dioneRefChem:161848DTXCID101154922-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]isoindole-1,3-dione
Show more names
Ro 7-8117MLS001150179N-3,5-Dimethyl-4-isoxazolyl-methyl phthalimideUNII-BW49C59ULPPhthalimide, N-(3,5-dimethyl-4-isoxazolylmethyl)-SCHEMBL2204904CHEMBL1710671SHPRUADECKZSMQ-UHFFFAOYSA-N
Database identifiers
- CAS
39962-28-2- PubChem CID
- 135035
- DTXSID
DTXSID40193001- ChEMBL
CHEMBL1710671- UNII
- BW49C59ULP
- Nikkaji
- J107.150E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 374
Experimental & physicochemical properties
Solubility30.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
10 records
Compound notes
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