7-nitro-2-[2-(4-phenylpiperazino)ethyl]-2H-1,4-benzoxazin-3(4H)-one , CAS No.866133-86-0

CAS: 866133-86-0 Cat. No.: N1230693 Molecular Weight: 382.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
• IUPAC Name: 7-nitro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
• InChIKey: LNRQVBSXDUFRDM-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O4/c25-20-18(28-19-14-16(24(26)27)6-7-17(19)21-20)8-9-22-10-12-23(13-11-22)15-4-2-1-3-5-15/h1-7,14,18H,8-13H2,(H,21,25)
• Molecular Weight: 382.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzoxazinones Benzomorpholines Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers N-alkylpiperazines Amino acids and derivatives Lactams Secondary carboxylic acid amides Trialkylamines Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Benzoxazinone - Benzoxazine - Benzomorpholine - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Alkyl aryl ether - Oxazinane - Benzenoid - Monocyclic benzene moiety - Lactam - C-nitro compound - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Organic nitro compound - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic salt - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 382.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 382.164 Da
• Monoisotopic Mass: 382.164 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1