6-Nitrogramine - ≥95% , CAS No.6954-87-6

CAS: 6954-87-6 Cat. No.: N1368951 PubChem CID: 23385

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CN(C)CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine
• InChIKey: PMTRDROSYRMMAD-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3
• 異性体SMILES: CN(C)CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-]
• 代替CAS番号: 6954-87-6
• PubChem CID: 23385
• NSC番号: 67770

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Nitroaromatic compounds Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Nitroaromatic compound - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Amine - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

化学的性質と物理的性質

• 分子量: 219.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.101 Da
• Monoisotopic Mass: 219.101 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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