2-Nitroimidazole

HCID 10701

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 36877-68-6
Standard-SMILES: O=[N+]([O-])c1ncc[nH]1
InChIKey: YZEUHQHUFTYLPH-UHFFFAOYSA-N
Summenformel: C3H3N3O2
Durchschnittliche Molmasse: 113,08 g/mol
Monoisotopische Masse: 113,02252634

Überblick

2-nitroimidazole is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a member of imidazoles and a C-nitro compound. It is functionally related to a 1H-imidazole.

Namen und Bezeichner

Bevorzugter Name: 2-Nitroimidazole
IUPAC: 2-nitro-1H-imidazole
Englischer Name: 2-nitro-1H-imidazole
Molmasse: 0

Namen und Synonyme

2-NitroimidazoleAzomycin527-73-12-NITRO-1H-IMIDAZOLEAmicin1H-Imidazole, 2-nitro-K8E96XL55DNSC-105831DTXSID7060178CHEBI:67135RefChem:88725DTXCID6041260

Weitere Namen anzeigen

1-nitroimidazole1H-Imidazole, nitro-2-NITRO-1H-IMIDAZOLE,=96%

208-425-5nitroimidazoleImidazole, 2-nitro-MFCD00005185Ro 05-9129NSC105831NitroimidazolesEINECS 208-425-5

Datenbank-Bezeichner

CAS: 36877-68-6、527-73-1
PubChem CID: 10701
DTXSID: DTXSID7060178
ChEMBL: CHEMBL433637
ChEBI: CHEBI:67135
UNII: K8E96XL55D
EC Number: 208-425-5
Nikkaji: J3.641B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 74,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 99,2

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Antibiotics

Ionization Efficiency · 6 Einträge

Positive

2.42

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (10.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.