Nitromethaqualone , CAS No.340-52-3

CAS: 340-52-3 Cat. No.: N1301968 Formula: C₁₆H₁₃N₃O₄ Molecular Weight: 311.29

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Specifications

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Room temperature

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Names and Identifiers

• Canonical Smiles: CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC
• IUPAC Name: 3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one
• InChIKey: RZHHDMJWDYJXAW-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3
• Molecular Weight: 311.29

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: Nitrophenyl ethers
• Alternative Parents: Quinazolines Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Pyrimidones Alkyl aryl ethers Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrophenyl ether - Diazanaphthalene - Quinazoline - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Pyrimidine - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Ether - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 311.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 311.091 Da
• Monoisotopic Mass: 311.091 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 516.000
• 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

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