5-Nitro-2-oxindole

HCID 230366CAS 20870-79-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1Cc2cc([N+](=O)[O-])ccc2N1
InChIKey: JQCGHRDKVZPCRO-UHFFFAOYSA-N
Molecular formula: C8H6N2O3
Average molar mass: 178.14 g/mol
Monoisotopic mass: 178.03784205

Names & identifiers

Preferred name: 5-Nitro-2-oxindole
IUPAC: 5-nitro-1,3-dihydroindol-2-one
English name: 5-Nitrooxindole
Molecular formula: C8H6N2O3
Molecular weight: 178.15

Names & synonyms

5-Nitro-2-oxindoleRefChem:537408628-016-95-Nitrooxindole20870-79-55-nitroindolin-2-one5-nitro-1,3-dihydro-2H-indol-2-one5-NITRO-2,3-DIHYDRO-1H-INDOL-2-ONEMFCD004569995-nitro-1,3-dihydroindol-2-one2H-Indol-2-one, 1,3-dihydro-5-nitro-5-NITRO-2-INDOLINONE

Show more names

B71139NSC 25199NSC 990665-Nitrooxidole5-Nitrooxindole 96%5-nitro-1H-indol-2-ol

5-Nitro-1,3-dihydroindole-2-one5-NitroindolinonNCIOpen2_002205SCHEMBL19954DTXSID50282253NSC25199STR08878NSC-25199

Database identifiers

CAS: 20870-79-5
PubChem CID: 230366
DTXSID: DTXSID50282253
EC Number: 628-016-9
Nikkaji: J753.795F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 233 · 233-236 °C
Boiling point: 411.4 · 411.4±45.0 °C(Predicted)
Density: 1.449 · 1.449±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.61 · 12.61±0.20(Predicted)
form: solid
color: Beige
InChI: 1S/C8H6N2O3/c11-8-4-5-3-6(10(12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,11)
InChIKey: JQCGHRDKVZPCRO-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Cc2c1
CAS DataBase Reference: 20870 · 20870-79-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HS Code: 2933790090 · 2933790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 42 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 2933790090
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H317-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for synthesis of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitorsReactant for preparation of Aurora kinase inhibitorsReactant for synthesis of 3-substituted 2-indolinone RET inhibitorsReactant for synthesis of 4-azachromeno[2,3-b]indol-11(6H)-ones and derivatives as analogs of ellipticineReactant for preparation of [18F]fluorobenzylidene-indolinone as possible tyrosine kinase inhibitor for PET tumor imagingReactant for preparation of 3-substituted indolin-2-ones as neuroprotective and toxic agents