3-(Methoxycarbonyl)-2-methylbenzo[b]furan-5-yl 3-nitrobenzoate , CAS No.315237-73-1

CAS: 315237-73-1 Cat. No.: M1253855 Molecular Weight: 355.3 EC Number: 140-518-5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(O1)C=CC(=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
• InChIKey: DEBVCFPSYXNEMV-UHFFFAOYSA-N
• INCHI: 1S/C18H13NO7/c1-10-16(18(21)24-2)14-9-13(6-7-15(14)25-10)26-17(20)11-4-3-5-12(8-11)19(22)23/h3-9H,1-2H3
• Molecular Weight: 355.3

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 Benzofurans Furoic acid esters Nitrobenzenes Benzoyl derivatives Furan-3-carboxylic acid esters Nitroaromatic compounds Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Furoic acid ester - Benzofuran - Nitrobenzene - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Heteroaromatic compound - Furan - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 355.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 355.069 Da
• Monoisotopic Mass: 355.069 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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