5,7-Dinitrooxindole - ≥98% , CAS No.30490-21-2

CAS: 30490-21-2 Cat. No.: D183562 분자식: C₈H₅N₃O₅ 분자량: 223.14

GRADE & PURITY ≥98%

Synonyms

5,7-Dinitrooxindole | AB11406 | 5,7-DINITRO-1,3-DIHYDRO-INDOL-2-ONE | 5,7-dinitro-1,3-dihydroindol-2-one | MFCD02179614 | 2H-Indol-2-one, 1,3-dihydro-5,7-dinitro- | AKOS015833294 | 5,7-dinitroindolin-2-one | SCHEMBL2078114 | FT-0638923 | BS-22269 | DTXSID

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

5,7-Dinitrooxindole | AB11406 | 5,7-DINITRO-1,3-DIHYDRO-INDOL-2-ONE | 5,7-dinitro-1,3-dihydroindol-2-one | MFCD02179614 | 2H-Indol-2-one, 1,3-dihydro-5,7-dinitro- | AKOS015833294 | 5,7-dinitroindolin-2-one | SCHEMBL2078114 | FT-0638923 | BS-22269 | DTXSID

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥98%

이름과 식별자

• 정식 스마일: C1C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])NC1=O
• IUPAC Name: 5,7-dinitro-1,3-dihydroindol-2-one
• InChIKey: OHIHEPCCFSIXCK-UHFFFAOYSA-N
• INCHI: 1S/C8H5N3O5/c12-7-2-4-1-5(10(13)14)3-6(11(15)16)8(4)9-7/h1,3H,2H2,(H,9,12)
• 이성체 SMILES: C1C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])NC1=O
• 분자량: 223.14
• Reaxy-Rn: 1479372
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1479372&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Nitroaromatic compounds Benzenoids Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Nitroaromatic compound - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 223.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 223.023 Da
• Monoisotopic Mass: 223.023 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 347.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1