6-fluoro-7-nitro-3,4-dihydro-2H-isoquinolin-1-one - ≥97% , CAS No.1809018-61-8

CAS: 1809018-61-8 Cat. No.: F637805 Molecular Weight: 210.16 EC Number: 836-831-8 PubChem CID: 10727139

GRADE & PURITY ≥97%

Synonyms

1809018-61-8 | starbld0044740 | 6-fluoro-7-nitro-3,4-dihydro-2H-isoquinolin-1-one | AT19603 | EN300-1698437 | SY309634 | SCHEMBL17064696 | 6-fluoro-7-nitro-1,2,3,4-tetrahydroisoquinolin-1-one | 6-fluoro-7-nitro-3,4-dihydroisoquinolin-1(2H)-one | MFCD31617

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1809018-61-8 | starbld0044740 | 6-fluoro-7-nitro-3, 4-dihydro-2H-isoquinolin-1-one | AT19603 | EN300-1698437 | SY309634 | SCHEMBL17064696 | 6-fluoro-7-nitro-1, 2, 3, 4-tetrahydroisoquinolin-1-one | 6-fluoro-7-nitro-3, 4-dihydroisoquinolin-1(2H)-one | MFCD31617

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNC(=O)C2=CC(=C(C=C21)F)[N+](=O)[O-]
• IUPAC Name: 6-fluoro-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
• InChIKey: QHGDIVMTVIOPDQ-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN2O3/c10-7-3-5-1-2-11-9(13)6(5)4-8(7)12(14)15/h3-4H,1-2H2,(H,11,13)
• Isomeric SMILES: C1CNC(=O)C2=CC(=C(C=C21)F)[N+](=O)[O-]
• Alternate CAS: 1809018-61-8
• PubChem CID: 10727139
• Molecular Weight: 210.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Nitroaromatic compounds Aryl fluorides Benzenoids Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Nitroaromatic compound - Aryl fluoride - Aryl halide - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organofluoride - Organonitrogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 210.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 210.044 Da
• Monoisotopic Mass: 210.044 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 292.000
• 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