3-(6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid - ≥95% , CAS No.17124-57-1

CAS: 17124-57-1 Cat. No.: N1035128 Molecular Weight: 252.18 PubChem CID: 4962674

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2CCC(=O)O
• IUPAC Name: 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• InChIKey: UJEWPPYUQITRIB-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O6/c13-9(14)3-4-11-7-2-1-6(12(16)17)5-8(7)18-10(11)15/h1-2,5H,3-4H2,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2CCC(=O)O
• PubChem CID: 4962674
• Molecular Weight: 252.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Nitroaromatic compounds Benzenoids Oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Nitroaromatic compound - Benzenoid - Azole - Oxazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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

Chemical and Physical Properties

• Molecular Weight: 252.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 252.038 Da
• Monoisotopic Mass: 252.038 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 379.000
• 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