3-AMino-5-nitro-thiophene-2-carboxylic acid Methyl ester , CAS No.113899-36-8

CAS: 113899-36-8 Cat. No.: A701362 Molecular Weight: 202.19 PubChem CID: 2808145

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 1.8

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(S1)[N+](=O)[O-])N
• IUPAC Name: methyl 3-amino-5-nitrothiophene-2-carboxylate
• InChIKey: WUOQQUBKJDJZJY-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O4S/c1-12-6(9)5-3(7)2-4(13-5)8(10)11/h2H,7H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(S1)[N+](=O)[O-])N
• PubChem CID: 2808145
• Molecular Weight: 202.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-nitrothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Nitroaromatic compounds Aminothiophenes Vinylogous amides Heteroaromatic compounds Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aminothiophene - Methyl ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-position.
• 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: 202.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 202.005 Da
• Monoisotopic Mass: 202.005 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• 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