Methyl 3-(morpholin-4-ylcarbonyl)-5-nitrobenzoate - ≥97% , CAS No.348593-54-4

CAS: 348593-54-4 Cat. No.: M1343064 PubChem CID: 755255

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)C(=O)N2CCOCC2)[N+](=O)[O-]
• IUPAC Name: methyl 3-(morpholine-4-carbonyl)-5-nitrobenzoate
• InChIKey: GJIJKYKQCXKFFX-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O6/c1-20-13(17)10-6-9(7-11(8-10)15(18)19)12(16)14-2-4-21-5-3-14/h6-8H,2-5H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)C(=O)N2CCOCC2)[N+](=O)[O-]
• PubChem CID: 755255

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzamides Morpholine carboxylic acids and derivatives Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Tertiary carboxylic acid amides Methyl esters Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Benzamide - Morpholine-4-carboxylic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Morpholine - Oxazinane - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 294.260 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 294.085 Da
• Monoisotopic Mass: 294.085 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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