methyl 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate , CAS No.167626-49-5

CAS: 167626-49-5 Cat. No.: M1018235 Molecular Weight: 248.2 PubChem CID: 1483725

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)N2C=NC=N2)[N+](=O)[O-]
• IUPAC Name: methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
• InChIKey: KZFMQWPQIKIILW-UHFFFAOYSA-N
• INCHI: 1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)N2C=NC=N2)[N+](=O)[O-]
• PubChem CID: 1483725
• Molecular Weight: 248.2

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: Phenyl-1,2,4-triazoles Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenyltriazole - Phenyl-1,2,4-triazole - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Azacycle - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - 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: 248.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 248.055 Da
• Monoisotopic Mass: 248.055 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 332.000
• 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