2-Carbamoyl-3-nitrobenzoic acid - ≥95% , CAS No.77326-45-5

CAS: 77326-45-5 Cat. No.: C697690 Molecular Weight: 210.14 PubChem CID: 437547

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Product Properties

• ALogP: 0.1

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)N)C(=O)O
• IUPAC Name: 2-carbamoyl-3-nitrobenzoic acid
• InChIKey: IGLWGHRTQOYFDV-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O5/c9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15/h1-3H,(H2,9,11)(H,12,13)
• Isomeric SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)N)C(=O)O
• PubChem CID: 437547
• Molecular Weight: 210.14

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: Benzamides Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzamide - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - C-nitro compound - Organic nitro compound - Primary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic 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: 210.140 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 210.028 Da
• Monoisotopic Mass: 210.028 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 298.000
• 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