2-nitro-6(5H)-phenanthridinone , CAS No.78256-30-1

CAS: 78256-30-1 Cat. No.: N668091 Formula: C₁₃H₈N₂O₃ Peso molecolare: 240.21 Numero EC: 685-074-8 PubChem CID: 157180

Synonyms

2-nitro-6(5H)-phenanthridinone | 2-Nitro-5H-phenanthridin-6-one | 6(5H)-Phenanthridinone, 2-nitro- | 2-NITRO-5,6-DIHYDROPHENANTHRIDIN-6-ONE | 2-Nitrophenanthridin-6(5H)-one | NSC113304 | DTXSID60228920 | KLNFQJDLPUPRJZ-UHFFFAOYSA-N | BDBM50101127 | MFCD00

Storage

Room temperature

Specifiche

Sinonimi

2-nitro-6(5H)-phenanthridinone | 2-Nitro-5H-phenanthridin-6-one | 6(5H)-Phenanthridinone, 2-nitro- | 2-NITRO-5,6-DIHYDROPHENANTHRIDIN-6-ONE | 2-Nitrophenanthridin-6(5H)-one | NSC113304 | DTXSID60228920 | KLNFQJDLPUPRJZ-UHFFFAOYSA-N | BDBM50101127 | MFCD00

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.3

Nomi e identificatori

Sorrisi canonici

C1=CC=C2C(=C1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O

IUPAC Name

2-nitro-5H-phenanthridin-6-one

InChIKey

KLNFQJDLPUPRJZ-UHFFFAOYSA-N

INCHI

1S/C13H8N2O3/c16-13-10-4-2-1-3-9(10)11-7-8(15(17)18)5-6-12(11)14-13/h1-7H,(H,14,16)

Isomeri SMILES

C1=CC=C2C(=C1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O

PubChem CID

157180

Peso molecolare

240.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridines and derivatives
• Alternative Parents: Nitroquinolines and derivatives Hydroquinolones Isoquinolones and derivatives Hydroquinolines Nitroaromatic compounds Pyridinones Benzenoids Heteroaromatic compounds Lactams Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Nitroquinoline - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Nitroaromatic compound - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• 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

Obiettivi associati (umani)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (2 Activities)

Discover Target: PARP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 240.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 240.053 Da
• Monoisotopic Mass: 240.053 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• 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