Isoquinoline-1,3,4-trione
Basic information
- CAS
521-73-3- Standard SMILES
O=C1NC(=O)c2ccccc2C1=O- InChIKey
YIOFGHHAURBGSJ-UHFFFAOYSA-N- Molecular formula
- C9H5NO3
- Average molar mass
- 175.14 g/mol
- Monoisotopic mass
- 175.02694302
Overview
structure in first source
Names & identifiers
- Preferred name
- Isoquinoline-1,3,4-trione
- IUPAC
- isoquinoline-1,3,4-trione
- English name
- Isoquinoline-1,3,4-trione
- Molecular formula
- C9H5NO3
- Molecular weight
- 175.14
Names & synonyms
isoquinoline-1,3,4-trioneRefChem:923780isoquinoline-1,3,4(2H)-trione521-73-3Phthalonimide1,3,4(2H)-Isoquinolinetrione1,3,4-(2H)ISOQUINOLINETRIONEBM68CV5X6QNSC-407248NSC 407248BRN 03837731,2,3,4-tetrahydroisoquinoline-1,3,4-trione
Show more names
3dehMFCD01717158NSC407248UNII-BM68CV5X6Q1,4(2H)-Isoquinolinetrione5-21-11-00575 (Beilstein Handbook Reference)CHEMBL206435Isoquinoline-1,3,4-trione 1
Database identifiers
- CAS
521-73-3- PubChem CID
- 10640
- DTXSID
DTXSID40200103- ChEMBL
CHEMBL206435- UNII
- BM68CV5X6Q
- Nikkaji
- J258.772F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 63.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Light yellow to green yellow Solid
- FDA UNII
- 68 CV5X6Q · BM68CV5X6Q
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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