Basic information
- CAS
60462-91-1- Standard SMILES
COc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1- InChIKey
BLCWNIGSFBOPQU-UHFFFAOYSA-N- Molecular formula
- C16H13NO3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.08954328
Names & identifiers
- Preferred name
- 1,3(2H,4H)-Isoquinolinedione, 2-(4-methoxyphenyl)-
- IUPAC
- 2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
Names & synonyms
60462-91-11,3(2H,4H)-Isoquinolinedione, 2-(4-methoxyphenyl)-DTXSID20353707RefChem:216538DTXCID803047702-(4-methoxyphenyl)isoquinoline-1,3(2H,4H)-dione2-(4-methoxyphenyl)-1,3(2H,4H)-isoquinolinedioneCambridge id 5749967Oprea1_575123Oprea1_782584IFLab1_005241CHEMBL1897925
Show more names
SCHEMBL11839926HMS1426O05HMS2857J192-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dioneEBC-80136AKOS001038169AB00095721-01AG-690/33370009
Database identifiers
- CAS
60462-91-1- PubChem CID
- 749032
- DTXSID
DTXSID20353707- ChEMBL
CHEMBL1897925- Nikkaji
- J946.569C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 387
Experimental & physicochemical properties
LogP2.56
Solubility39.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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