6-hydroxy-6,9,10,11-tetrahydro-8H-chromeno[4,3-b]quinolin-8-one , CAS No.78831-30-8

CAS: 78831-30-8 Cat. No.: H1277495 Molecular Weight: 267.28 PubChem CID: 3790623

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=C3C(OC4=CC=CC=C4C3=N2)O)C(=O)C1
• IUPAC Name: 6-hydroxy-6,9,10,11-tetrahydrochromeno[4,3-b]quinolin-8-one
• InChIKey: JSIPAJVRNIRAKZ-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO3/c18-13-6-3-5-12-10(13)8-11-15(17-12)9-4-1-2-7-14(9)20-16(11)19/h1-2,4,7-8,16,19H,3,5-6H2
• Isomeric SMILES: C1CC2=C(C=C3C(OC4=CC=CC=C4C3=N2)O)C(=O)C1
• PubChem CID: 3790623
• Molecular Weight: 267.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Aryl alkyl ketones Pyridines and derivatives Benzenoids Heteroaromatic compounds Hemiacetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Aryl ketone - Aryl alkyl ketone - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Hemiacetal - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 267.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 267.09 Da
• Monoisotopic Mass: 267.09 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 399.000
• 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