2(1H)-Pyridinone, 3,5-dinitro-

HCID 76324CAS 2980-33-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=c1[nH]cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KSZZJOXNRQKULB-UHFFFAOYSA-N
Molecular formula: C5H3N3O5
Average molar mass: 185.09 g/mol
Monoisotopic mass: 185.0072702

Names & identifiers

Preferred name: 2(1H)-Pyridinone, 3,5-dinitro-
IUPAC: 3,5-dinitro-1H-pyridin-2-one
English name: 2-Hydroxy-3,5-dinitropyridine
Molecular formula: C5H3N3O5
Molecular weight: 185.09

Names & synonyms

2-Hydroxy-3,5-dinitropyridine2(1H)-Pyridinone, 3,5-dinitro-2-Pyridinol, 3,5-dinitro-3,5-Dinitro-2-hydroxypyridine3,5-dinitro-2(1H)-PyridinoneNSC 52198DTXSID1062754RefChem:439775DTXCID7038074629-225-82980-33-83,5-dinitropyridin-2-ol

Show more names

ST5409024ZINC01683863Oprea1_319758551945_ALDRICHAURORA KA-29983,5-Dinitro-2-pyridinol

3,5-dinitro-1H-pyridin-2-one3,5-Dinitro-2-pyridone3,5-dinitropyridin-2(1H)-one222548-10-9MFCD00039716NSC52198MFCD004645093,5-dinitropyridone

Database identifiers

CAS: 2980-33-8
PubChem CID: 76324
DTXSID: DTXSID1062754
EC Number: 629-225-8
Nikkaji: J421.649K

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 121 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 344

Physicochemical properties

Melting point: 175 · 175-179 °C (lit.)
Boiling point: 319.28 °C · 319.28°C (rough estimate)
Density: 1.8469 · 1.8469 (rough estimate)
refractive index: 1.59 · 1.5900 (estimate)
storage temp.: Store at room temperature
pka: 4.41 · 4.41±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Powder
BRN: 196025 · 196025
InChI: 1S/C5H3N3O5/c9-5-4(8(12)13)1-3(2-6-5)7(10)11/h1-2H,(H,6,9)
InChIKey: KSZZJOXNRQKULB-UHFFFAOYSA-N
SMILES: Oc1ncc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS DataBase Reference: 2980 · 2980-33-8(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2(1H)-Pyridinone, 3,5-dinitro- (2980-33-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 280 a-P301+P310a-P405-P501a-P261-P305+P351+P338 · P280a-P301+P310a-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29337900 · 29337900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29337900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P301+P310a-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2(1H)-Pyridinone, 3,5-dinitro-: INACTIVE

Applications

Uses2-hydroxy-3,5-dinitropyridine may be used in the preparation of bis([μ]-3,5-dinitro-pyridin-2-olato)bis-[tetra-aqua-(3,5-dinitro-pyridin-2-olato)barium(II)].

General Description2-hydroxy-3,5-dinitropyridine is an industrially important nitropyridine derivative. Its lead salt finds application in solid propellants as catalysts.