2-Nitroamino-2-imidazoline

HCID 410042CAS 5465-96-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])NC1=NCCN1
InChIKey: DJZWNSRUEJSEEB-UHFFFAOYSA-N
Molecular formula: C3H6N4O2
Average molar mass: 130.11 g/mol
Monoisotopic mass: 130.04907543

Names & identifiers

Preferred name: 2-Nitroamino-2-imidazoline
IUPAC: N-(4,5-dihydro-1H-imidazol-2-yl)nitramide
English name: 2-Nitroaminoimidazoline
Molecular formula: C3H6N4O2
Molecular weight: 130.11

Names & synonyms

2-Nitroamino-2-imidazolineRefChem:477177611-182-12-nitroaminoimidazoline5465-96-3N-(4,5-dihydro-1H-imidazol-2-yl)nitramideNSC 25961NSC 65424NSC 917922-nitroiminoimidazolidineN-NitroiminoimidazolidineImidacloprid EP Impurity B

Show more names

N-NITROIMINO IMIDAZOLIDINEN-Nitroimidazolidin-2-imineSelonsertib Impurity 12-(NITROIMINO)IMIDAZOLIDINEN-nitroimino imidazole(NNII)2-NITRO-1-IMINOIMIDAZOLIDINE

1H-Imidazol-2-amine, 4,5-dihydro-N-nitro-nitroiminoimidazolidineImidacloprid Impurity 82-nitramino-2-imidazolineNCIOpen2_0013362-(nitramino)-2-imidazolineSCHEMBL10655183DTXSID40328417

Database identifiers

CAS: 5465-96-3
PubChem CID: 410042
DTXSID: DTXSID40328417
EC Number: 611-182-1

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 82.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 148

Physicochemical properties

Melting point: 220 °C · 220 °C
Boiling point: 255.1 · 255.1±23.0 °C(Predicted)
Density: 1.81 · 1.81±0.1 g/cm3(Predicted)
storage temp.: Amber Vial, Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 8.55 · 8.55±0.20(Predicted)
color: Pale Yellow
InChI: InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChIKey: DJZWNSRUEJSEEB-UHFFFAOYSA-N
SMILES: C1(N[N+]([O-])=O)NCCN=1
CAS DataBase Reference: 5465 · 5465-96-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 2933.29 · 2933.29.9000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 30 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933.29.9000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313