4-Methyl-3-nitrobenzohydrazide , CAS No.19013-12-8

CAS: 19013-12-8 Cat. No.: M1363601 Formula: C₈H₉N₃O₃ Molecular Weight: 195.18 PubChem CID: 3686127

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NN)[N+](=O)[O-]
• IUPAC Name: 4-methyl-3-nitrobenzohydrazide
• InChIKey: HQYFNNWYBXZHEZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O3/c1-5-2-3-6(8(12)10-9)4-7(5)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)NN)[N+](=O)[O-]
• PubChem CID: 3686127
• Molecular Weight: 195.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: p-Toluamides Nitrotoluenes Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - P-toluamide - Toluamide - Nitrotoluene - Nitrobenzene - Nitroaromatic compound - Benzoyl - Toluene - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 195.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.064 Da
• Monoisotopic Mass: 195.064 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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