Sinitrodil , CAS No.143248-63-9

CAS: 143248-63-9 Cat. No.: S1347475 분자식: C₁₀H₁₀N₂O₅ 분자량: 238.2

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이름과 식별자

정식 스마일

C1N(C(=O)C2=CC=CC=C2O1)CCO[N+](=O)[O-]

IUPAC Name

2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate

InChIKey

POVFCWQCRHXYAB-UHFFFAOYSA-N

INCHI

1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2

분자량

238.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Tertiary carboxylic acid amides Alkyl nitrates Organic nitro compounds Organic nitric acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Organic nitrate - Tertiary carboxylic acid amide - Alkyl nitrate - Carboxamide group - Lactam - Organic nitric acid or derivatives - Organic nitro compound - Carboxylic acid derivative - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen 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: 238.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 238.059 Da
• Monoisotopic Mass: 238.059 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• 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