3-Methylsydnone - ≥97% , CAS No.6939-12-4

CAS: 6939-12-4 Cat. No.: M1336835 분자식: C₃H₄N₂O₂ 분자량: 100.08 EC 번호: 804-857-9

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C[N+]1=NOC(=C1)[O-]
• IUPAC Name: 3-methyloxadiazol-3-ium-5-olate
• InChIKey: KUYNWZKDWRYCIH-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2O2/c1-5-2-3(6)7-4-5/h2H,1H3
• 분자량: 100.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: 1,2,3-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,3-oxadiazole - Oxadiazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 100.080 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 100.027 Da
• Monoisotopic Mass: 100.027 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.000
• 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