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1-Methyl-1H-indole-6-carbonitrile , CAS No.20996-87-6
Discover 1-Methyl-1H-indole-6-carbonitrile by Aladdin Scientific in for only $80.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1-Methyl-1H-indole-6-carbonitrile | 20996-87-6 | 1-Methylindole-6-carbonitrile | MFCD08690254 | 1-Methyl-6-cyanoindole | 6-cyano-1-methylindole | 6-cyano-1-methyl-1H-indole | SCHEMBL506374 | DTXSID90572246 | FOGAAHLMYPQCJG-UHFFFAOYSA-N | AKOS005172569 | AS-8182 | 1-METHYL-1H-IND
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
N-alkylindoles
Intermediate Tree Nodes
Not available
Direct Parent
N-alkylindoles
Alternative Parents
Indoles N-methylpyrroles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
N-alkylindole - Indole - Benzenoid - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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.
Names and Identifiers
IUPAC Name
1-methylindole-6-carbonitrile
INCHI
InChI=1S/C10H8N2/c1-12-5-4-9-3-2-8(7-11)6-10(9)12/h2-6H,1H3
InChIKey
FOGAAHLMYPQCJG-UHFFFAOYSA-N
Smiles
CN1C=CC2=C1C=C(C=C2)C#N
Isomeric SMILES
CN1C=CC2=C1C=C(C=C2)C#N
Molecular Weight
156.18
Reaxy-Rn
472731
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472731&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
156.180 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
156.069 Da
Monoisotopic Mass
156.069 Da
Topological Polar Surface Area
28.700 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
215.000
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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