1,3(2H,4H)-isoquinolinedione

HCID 349435

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4456-77-3
Standard SMILES: O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Overview

structure in first source

Names & identifiers

Preferred name: 1,3(2H,4H)-isoquinolinedione
IUPAC: 4H-isoquinoline-1,3-dione
English name: 1,2,3,4-Tetrahydroisoquinoline-1,3-dione
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

4456-77-31,3[2H,4H]-IsoquinolinedioneHomophthalimide1,2,3,4-TETRAHYDROISOQUINOLINE-1,3-DIONE1,3(2H,4H)-IsoquinolinedioneNSC-40914636C8TUT4R4RefChem:906794880-890-2Isoquinoline-1,3(2H,4H)-dione4H-isoquinoline-1,3-dioneMFCD00234966

Show more names

FR 038470NSC 409146homophtalic-imideine-1,3(2H,4H)-dione1,3-ISOQUINOLINEDIOLIsoquinoline-1,3(2H,4H)1,3-[2H,4H]-Isoquinolinedione

2,4-dihydroisoquinoline-1,3-dioneSCHEMBL422023MLS0033738131,2,3,4-Tetrahydro-1,3-dioxoisoquinoline2H,4H-1,3-IsoquinolinedioneCHEMBL1210769DTXSID50325194HMS1734A04

Database identifiers

CAS: 4456-77-3
PubChem CID: 349435
DTXSID: DTXSID50325194
ChEMBL: CHEMBL1210769
UNII: 36C8TUT4R4
EC Number: 880-890-2
Nikkaji: J258.766A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 223 °C · 223 °C
Boiling point: 377.1 · 377.1±35.0 °C(Predicted)
Density: 1.286 · 1.286±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 10.25 · 10.25±0.20(Predicted)
Appearance: Off-white to yellow Solid
FDA UNII: 36 C8TUT4R4 · 36C8TUT4R4
Symbol(GHS): 7 · GHS07
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2933499090
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Applications

UsesIsoquinoline-1,3(2H,4H)-dione can be useful in the discovery and development of labdane-oxindole hybrids as small-molecule inhibitors against chikungunya virus infection in human HeLa cells.