2-Methyl-5-nitro-7-azaindole , CAS No.1190322-73-6

CAS: 1190322-73-6 Cat. No.: M166331 Formule: C₈H₇N₃O₂ Poids moléculaire: 177.16 Numéro CE: 110-776-3

Synonyms

PB13566 | SY098500 | 1190322-73-6 | MFCD12962919 | AKOS025146571 | A892682 | DTXSID70696590 | 2-Methyl-5-nitro-7-azaindole, AldrichCPR | AS-37988 | 2-METHYL-5-NITRO-1H-PYRROLO[2,3-B]PYRIDINE | 2-METHYL-5-NITROPYRROLO[2,3-B]PYRIDINE | SCHEMBL3662505 | 1H-P

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

PB13566 | SY098500 | 1190322-73-6 | MFCD12962919 | AKOS025146571 | A892682 | DTXSID70696590 | 2-Methyl-5-nitro-7-azaindole, AldrichCPR | AS-37988 | 2-METHYL-5-NITRO-1H-PYRROLO[2,3-B]PYRIDINE | 2-METHYL-5-NITROPYRROLO[2,3-B]PYRIDINE | SCHEMBL3662505 | 1H-P

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CC1=CC2=CC(=CN=C2N1)[N+](=O)[O-]

IUPAC Name

2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine

InChIKey

IWFJRRNZXJEJGF-UHFFFAOYSA-N

INCHI

1S/C8H7N3O2/c1-5-2-6-3-7(11(12)13)4-9-8(6)10-5/h2-4H,1H3,(H,9,10)

Isomères SMILES

CC1=CC2=CC(=CN=C2N1)[N+](=O)[O-]

Poids moléculaire

177.16

Reaxy-Rn

18621913

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18621913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Nitroaromatic compound - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 177.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 216.000
• 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