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3-methyl-4-nitro-1H-indole - 97%, high purity , CAS No.134271-94-6
Basic Description
Synonyms
3-methyl-4-nitro-1H-indole | 134271-94-6 | SCHEMBL395905 | AMY18128 | SB14928 | N17037
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
3-alkylindoles
Direct Parent
3-methylindoles
Alternative Parents
Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-methylindole - Nitroaromatic compound - Substituted pyrrole - Benzenoid - 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 - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
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
3-methyl-4-nitro-1H-indole
INCHI
InChI=1S/C9H8N2O2/c1-6-5-10-7-3-2-4-8(9(6)7)11(12)13/h2-5,10H,1H3
InChIKey
JSMHPFAGQBYKJS-UHFFFAOYSA-N
Smiles
CC1=CNC2=C1C(=CC=C2)[N+](=O)[O-]
Isomeric SMILES
CC1=CNC2=C1C(=CC=C2)[N+](=O)[O-]
PubChem CID
3807122
Molecular Weight
176.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.170 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
176.059 Da
Monoisotopic Mass
176.059 Da
Topological Polar Surface Area
61.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
214.000
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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C2528406