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3-(4-Nitrophenyl)-5-propyl-1,2,4-oxadiazole - 98%, high purity , CAS No.10364-67-7
Basic Description
Synonyms
3-(4-Nitrophenyl)-5-propyl-1,2,4-oxadiazole | 10364-67-7 | DTXSID90598244 | MFCD09972144 | AKOS015833482 | BS-22995 | CS-0207964 | A896392
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxadiazoles
Intermediate Tree Nodes
1,2,4-oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-oxadiazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
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-(4-nitrophenyl)-5-propyl-1,2,4-oxadiazole
INCHI
InChI=1S/C11H11N3O3/c1-2-3-10-12-11(13-17-10)8-4-6-9(7-5-8)14(15)16/h4-7H,2-3H2,1H3
InChIKey
ODAKJMUOVQDEPQ-UHFFFAOYSA-N
Smiles
CCCC1=NC(=NO1)C2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES
CCCC1=NC(=NO1)C2=CC=C(C=C2)[N+](=O)[O-]
Molecular Weight
233.2
Reaxy-Rn
996648
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=996648&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
233.220 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
233.08 Da
Monoisotopic Mass
233.08 Da
Topological Polar Surface Area
84.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
261.000
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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