N-(2-hydroxy-1,1-dimethylethyl)-2-methyl-3-nitrobenzamide - ≥95% , CAS No.122733-31-7

CAS: 122733-31-7 Cat. No.: N1026861 PubChem CID: 800749

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(C)(C)CO
• IUPAC Name: N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-3-nitrobenzamide
• InChIKey: RFZSIMYPOXRICG-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O4/c1-8-9(5-4-6-10(8)14(17)18)11(16)13-12(2,3)7-15/h4-6,15H,7H2,1-3H3,(H,13,16)
• Isomeric SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(C)(C)CO
• PubChem CID: 800749

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: o-Toluamides Nitrotoluenes Benzamides Nitroaromatic compounds Benzoyl derivatives Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - O-toluamide - Toluamide - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Alcohol - Organopnictogen compound - Organic oxygen compound - 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: 252.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.111 Da
• Monoisotopic Mass: 252.111 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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