カノニカル・スマイル	C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1
IUPAC Name	4,7-phenanthroline-5,6-dione
InChIKey	VLPADTBFADIFKG-UHFFFAOYSA-N
INCHI	1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H
異性体SMILES	C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1
PubChem CID	6764
分子量	210.19

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - 分類 Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Cyclic ketones
        Level7 Quinones
        Level8 O-quinones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
分類	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Cyclic ketones - Quinones
Direct Parent	O-quinones
Alternative Parents	Aryl ketones Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Aryl ketone - O-quinone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as o-quinones. These are quinones where the two C=O groups are attached at the 1- and 2-positions, respectively.
External Descriptors	quinone
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

3 D構造

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分子量	210.190 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	210.043 Da
Monoisotopic Mass	210.043 Da
Topological Polar Surface Area	59.900 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	297.000
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

Phanquinone - ≥97% , CAS No.84-12-8

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