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2-Nitrophenanthrene-9,10-dione , CAS No.604-95-5
Basic Description
Synonyms
2-nitrophenanthrene-9,10-dione | 2-Nitrophenanthraquinone | 2-Nitro-9,10-phenanthrenedione | NSC-23180 | 9,10-Phenanthrenedione, 2-nitro- | 2-nitro-9,10-dihydrophenanthrene-9,10-dione | NSC23180 | PD081126 | 9, 2-nitro- | C14H7NO4 | NSC5425 | 2-nitro-9,10
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenanthrenes and derivatives
Subclass
Phenanthraquinones
Intermediate Tree Nodes
Not available
Direct Parent
Phenanthraquinones
Alternative Parents
Hydrophenanthrenes Nitronaphthalenes O-quinones Nitroaromatic compounds Aryl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Phenanthraquinone - Hydrophenanthrene - 2-nitronaphthalene - Naphthalene - Nitroaromatic compound - O-quinone - Quinone - Aryl ketone - Ketone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-nitrophenanthrene-9,10-dione
INCHI
InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
InChIKey
KNAXWOBOCVVMST-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)C2=O
Isomeric SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)C2=O
PubChem CID
94860
Molecular Weight
253.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
253.210 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
253.038 Da
Monoisotopic Mass
253.038 Da
Topological Polar Surface Area
80.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
428.000
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
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