Propan-2-yl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate , CAS No.670247-36-6

CAS: 670247-36-6 Cat. No.: P994247 Molecular Weight: 333.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C1=C2C=CC=CN2C3=C1C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: propan-2-yl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
• InChIKey: HQMXVEISGVMDCV-UHFFFAOYSA-N
• INCHI: 1S/C20H15NO4/c1-11(2)25-20(24)15-14-9-5-6-10-21(14)17-16(15)18(22)12-7-3-4-8-13(12)19(17)23/h3-11H,1-2H3
• Molecular Weight: 333.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Indolizines Indoles and derivatives Pyrrole carboxylic acids and derivatives Aryl ketones Substituted pyrroles Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Indole or derivatives - Indolizine - Pyrrolopyridine - Pyrrole-3-carboxylic acid or derivatives - Aryl ketone - Pyridine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 333.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 333.1 Da
• Monoisotopic Mass: 333.1 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 586.000
• 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