2,3-Dihydro-5-nitroindol-2,3-dion

5-Nitroisatin

HCID 4669250

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Grundinformationen

CAS: 611-09-6
Standard-SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Summenformel: C8H4N2O4
Durchschnittliche Molmasse: 192,13 g/mol
Monoisotopische Masse: 192,01710661

Überblick

5-Nitroisatin is a member of indoles. It has a role as an anticoronaviral agent.

Namen und Bezeichner

Bevorzugter Name: 5-Nitroisatin
IUPAC: 5-nitro-1H-indole-2,3-dione
Lokaler Name: 2,3-Dihydro-5-nitroindol-2,3-dion
Englischer Name: 5-Nitroisatin
Summenformel: C8H4N2O4
Molmasse: 192.13

Namen und Synonyme

5-Nitroisatin611-09-65-Nitroindoline-2,3-dione5-Nitro-1H-indole-2,3-dione5-Nitroindole-2,3-dione1H-Indole-2,3-dione, 5-nitro-N-NitroisatinIsatin, 5-nitro-INDOLE-2,3-DIONE, 5-NITRO-5-Nitro-2,3-indolinedioneCCRIS 4031NSC 525798

Weitere Namen anzeigen

NitroisatinAKOS B0225615-Nitrosotin5-nitro-isati5-Nitroisatin>AKOS BBS-00006405

2,3-Dihydro-5-nitroindole-2,3-dioneDTXSID8049331EINECS 210-252-5BRN 0180223NITROISATIN, 5-J4J633881ZNSC-525798DTXCID3029287

Datenbank-Bezeichner

CAS: 611-09-6
PubChem CID: 4669250
DTXSID: DTXSID8049331
ChEMBL: CHEMBL118305
ChEBI: CHEBI:149791
UNII: J4J633881Z
EC Number: 210-252-5
Nikkaji: J2.990D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 92 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 309

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP0.47

Physikochemische Eigenschaften

Schmelzpunkt: 251 °C · 251 °C (dec.) (lit.)
Siedepunkt: 328.09 °C · 328.09°C (rough estimate)
Dichte: 1.5513 · 1.5513 (rough estimate)
Brechungsindex: 1.49 · 1.4900 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 8.06 · 8.06±0.20(Predicted)
Farbe: Orange-yellow to orange
BRN: 180223 · 180223
InChI: InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
SMILES: N1C2=C(C=C([N+]([O-])=O)C=C2)C(=O)C1=O
CAS Datenbank: 611 · 611-09-6(CAS DataBase Reference)
NIST chemische Informationen: 1 H-indole-2,3-dione, · 1H-indole-2,3-dione, 5-nitro-(611-09-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29337900
RTECS-Nr.: NL7970000
risk_code: 20/21/22-40-68-22
hazard_code: Xn,Xi
safety_code: 7-22-36/37/39-45-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:Potential antibacterial and antifungal agentsspiro[indole-thiazolidinones] as a medicinally important scaffoldPotential antimycobacterial agentsAnticonvulsant agentsInhibitors of human transglutaminase 2Anthelmintic agentsAnti-human immunodeficiency virus (HIV) agentsAntimicrobial agentsPotential antitubercular agentsInhibitors of acetylcholinesterase